2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile

C38H40ClN9 — CID 159456357

About 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile

2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile (PubChem CID 159456357) has the molecular formula C38H40ClN9 and a molecular weight of 658.25 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile
• PubChem CID: 159456357
• Molecular Formula: C38H40ClN9
• Molecular Weight: 658.25 g/mol
• Exact Mass: 657.31
• IUPAC Name: 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile
• SMILES: N#CCC1CCC(n2c(CCl)nc3cnc4ccccc4c32)CC1.N#CCC1CCC(n2c(CN)nc3cnc4ccccc4c32)CC1
• InChI: InChI=1S/C19H19ClN4.C19H21N5/c20-11-18-23-17-12-22-16-4-2-1-3-15(16)19(17)24(18)14-7-5-13(6-8-14)9-10-21;20-10-9-13-5-7-14(8-6-13)24-18(11-21)23-17-12-22-16-4-2-1-3-15(16)19(17)24/h1-4,12-14H,5-9,11H2;1-4,12-14H,5-9,11,21H2
• InChIKey: LUAHMWSMYYOFJU-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.25
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile?

The IUPAC name of 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile (CID 159456357) is 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile?

The canonical SMILES for 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile is N#CCC1CCC(n2c(CCl)nc3cnc4ccccc4c32)CC1.N#CCC1CCC(n2c(CN)nc3cnc4ccccc4c32)CC1.

What is the InChIKey of 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile?

The InChIKey is LUAHMWSMYYOFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4.C19H21N5/c20-11-18-23-17-12-22-16-4-2-1-3-15(16)19(17)24(18)14-7-5-13(6-8-14)9-10-21;20-10-9-13-5-7-14(8-6-13)24-18(11-21)23-17-12-22-16-4-2-1-3-15(16)19(17)24/h1-4,12-14H,5-9,11H2;1-4,12-14H,5-9,11,21H2.

What are the key properties of 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile?

2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 658.25 g/mol, XLogP of 8.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(aminomethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile;2-[4-[2-(chloromethyl)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 159456357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).