6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C20H22Cl3N — CID 19793191

IUPAC6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCN1CC2c3cccc(Cl)c3CCC2C1Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C20H21Cl2N.ClH/c1-23-12-18-15-6-3-7-19(22)16(15)8-9-17(18)20(23)11-13-4-2-5-14(21)10-13;/h2-7,10,17-18,20H,8-9,11-12H2,1H3;1H
InChIKeyKLQHGXIQSVROAE-UHFFFAOYSA-N
MW382.76 g/mol
LogP5.62
Rot. Bonds2

About 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 19793191) has the molecular formula C20H22Cl3N and a molecular weight of 382.76 g/mol. Its IUPAC name is 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID19793191
Molecular FormulaC20H22Cl3N
Molecular Weight382.76 g/mol
Exact Mass381.08
IUPAC Name6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCN1CC2c3cccc(Cl)c3CCC2C1Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C20H21Cl2N.ClH/c1-23-12-18-15-6-3-7-19(22)16(15)8-9-17(18)20(23)11-13-4-2-5-14(21)10-13;/h2-7,10,17-18,20H,8-9,11-12H2,1H3;1H
InChIKeyKLQHGXIQSVROAE-UHFFFAOYSA-N
XLogP5.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.76
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 19793191) is 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is CN1CC2c3cccc(Cl)c3CCC2C1Cc1cccc(Cl)c1.Cl.
What is the InChIKey of 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is KLQHGXIQSVROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N.ClH/c1-23-12-18-15-6-3-7-19(22)16(15)8-9-17(18)20(23)11-13-4-2-5-14(21)10-13;/h2-7,10,17-18,20H,8-9,11-12H2,1H3;1H.
What are the key properties of 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 382.76 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 19793191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).