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Clomipramine

C19H23ClN2 — CID 2801

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
InChIKeyGDLIGKIOYRNHDA-UHFFFAOYSA-N
MW314.86 g/mol
LogP4.53
Rot. Bonds4

About Clomipramine

Clomipramine (PubChem CID 2801) has the molecular formula C19H23ClN2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound NameClomipramine
PubChem CID2801
Molecular FormulaC19H23ClN2
Molecular Weight314.86 g/mol
Exact Mass314.15
IUPAC Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
InChIKeyGDLIGKIOYRNHDA-UHFFFAOYSA-N
XLogP4.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Imipramine
CID 3696
Trimipramine
CID 5584
Imipramine Hydrochloride
CID 8228
Norclomipramine
CID 622606
Didemethylclomipramine
CID 3085253
1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845469

Frequently Asked Questions

What is the IUPAC name of Clomipramine?
The IUPAC name of Clomipramine (CID 2801) is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for Clomipramine?
The canonical SMILES for Clomipramine is CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of Clomipramine?
The InChIKey is GDLIGKIOYRNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3.
What are the key properties of Clomipramine?
Clomipramine has a molecular weight of 314.86 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Clomipramine is sourced from PubChem (CID 2801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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