3D structure for N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline (DB07260)

44129620
  -OEChem-10051720593D

43 45  0     1  0  0  0  0  0999 V2000
    3.1774    0.9825    0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -0.0843   -1.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.2876   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    0.2693   -0.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2799   -1.0242    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -1.6380    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -0.8939   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    0.7609   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.8138    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.3947    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.0584   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.4648   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    0.2202    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    0.8839   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -0.1402    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -0.2711    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518    0.8206    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235   -1.4843   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567    0.6991   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3283   -1.6057   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1950   -0.5141   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    1.0409    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -1.7061    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -0.8523    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -1.5043    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900   -2.7123    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1159   -0.2436   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -1.5804   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448    0.7511   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914    0.0034   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7009   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.2022    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    1.4126   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.1061    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    1.0835   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    0.5724    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -1.1100    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.4843   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219    1.7717    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -2.3417   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314    1.5492   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695   -2.5501   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109   -0.6086   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07260

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HITMFLNAOQIZSN-QGZVFWFLSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(COC2=CC=C(NCC3=CC=CC=C3)C=C2)CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1

> <INCHI_KEY>
HITMFLNAOQIZSN-QGZVFWFLSA-N

> <FORMULA>
C18H22N2O

> <MOLECULAR_WEIGHT>
282.3801

> <EXACT_MASS>
282.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0078859864594463

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29159557203176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-4-{[(2R)-pyrrolidin-2-yl]methoxy}aniline

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1139869166666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.557315750794174

> <JCHEM_POLAR_SURFACE_AREA>
33.29

> <JCHEM_REFRACTIVITY>
87.26320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline (DB07260)

Structure for N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline (DB07260)