Metabolite didesmethylclomipramine

Name
didesmethylclomipramine
Description
Not Available
Structure
Synonyms
Not Available
UNII
8R3702101D
CAS number
Not Available
Weight
Average: 286.799
Monoisotopic: 286.123676325
Chemical Formula
C17H19ClN2
InChI Key
LHDZEFLZJRLKPT-UHFFFAOYSA-N
InChI
InChI=1S/C17H19ClN2/c18-15-9-8-14-7-6-13-4-1-2-5-16(13)20(11-3-10-19)17(14)12-15/h1-2,4-5,8-9,12H,3,6-7,10-11,19H2
IUPAC Name
3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propan-1-amine
SMILES
NCCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9080000000-d7ad9850559ca9498cb9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0090000000-a1d8baa924e7051140db
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-a97d1dc8997db858d2eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-ee313c5518b6d7903505
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-5090000000-f36464c8ec64a21f9f27
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-0290000000-16a45ad026897171cfca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9050000000-19e5ab3846208a50bd12
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-160.05217
predicted
DeepCCS 1.0 (2019)
[M+H]+162.41017
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.50331
predicted
DeepCCS 1.0 (2019)
ChemSpider
2342197
ChEMBL
CHEMBL3612724
Predicted Properties
PropertyValueSource
Water Solubility0.0173 mg/mLALOGPS
logP3.79ALOGPS
logP4.07Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)9.62Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.26 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity85.34 m3·mol-1Chemaxon
Polarizability31.96 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon