3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine

C21H21ClN2 — CID 53475014

IUPAC3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine
SMILESClc1ccc(-c2cc3ccccc3c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C21H21ClN2/c22-17-12-10-15(11-13-17)20-14-16-6-4-5-9-19(16)21(24-20)23-18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8H2,(H,23,24)
InChIKeyIGNFSHRQBPKSQQ-UHFFFAOYSA-N
MW336.87 g/mol
LogP6.30
Rot. Bonds3

About 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine

3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine (PubChem CID 53475014) has the molecular formula C21H21ClN2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine
PubChem CID53475014
Molecular FormulaC21H21ClN2
Molecular Weight336.87 g/mol
Exact Mass336.14
IUPAC Name3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine
SMILESClc1ccc(-c2cc3ccccc3c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C21H21ClN2/c22-17-12-10-15(11-13-17)20-14-16-6-4-5-9-19(16)21(24-20)23-18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8H2,(H,23,24)
InChIKeyIGNFSHRQBPKSQQ-UHFFFAOYSA-N
XLogP6.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.87
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine?
The IUPAC name of 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine (CID 53475014) is 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine is Clc1ccc(-c2cc3ccccc3c(NC3CCCCC3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine?
The InChIKey is IGNFSHRQBPKSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2/c22-17-12-10-15(11-13-17)20-14-16-6-4-5-9-19(16)21(24-20)23-18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8H2,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine?
3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine has a molecular weight of 336.87 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-cyclohexylisoquinolin-1-amine is sourced from PubChem (CID 53475014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).