Metabolite Desmethylclomipramine

Name
Desmethylclomipramine
Description
Not Available
Structure
Thumb
Synonyms
Norchlorimipramine / Norclomipramine
External IDs
GP-38025
UNII
01DN47PPQG
CAS number
303-48-0
Weight
Average: 300.826
Monoisotopic: 300.139326389
Chemical Formula
C18H21ClN2
InChI Key
VPIXQGUBUKFLRF-UHFFFAOYSA-N
InChI
InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3
IUPAC Name
(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)(methyl)amine
SMILES
CNCCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
Reactions
External Links
Human Metabolome Database
HMDB0060947
ChemSpider
540947
ChEBI
124969
Wikipedia
Norclomipramine
Predicted Properties
PropertyValueSource
Water Solubility0.00933 mg/mLALOGPS
logP4.43ALOGPS
logP4.5ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.27 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.12 m3·mol-1ChemAxon
Polarizability34.35 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon