N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine

C88H93ClN8O3 — CID 165055014

About N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine

N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine (PubChem CID 165055014) has the molecular formula C88H93ClN8O3 and a molecular weight of 1346.22 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine
• PubChem CID: 165055014
• Molecular Formula: C88H93ClN8O3
• Molecular Weight: 1346.22 g/mol
• Exact Mass: 1344.71
• IUPAC Name: N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine
• SMILES: CCC(CNc1ccc2cnccc2c1)c1ccc(C)cc1.CCC(CNc1ccc2cnccc2c1)c1ccc(CO)cc1.CCC(CNc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccc(C)cc2C)cc1.CCC(CNc1ccc2cnccc2c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H30N2O2.C20H22N2O.C20H22N2.C19H19ClN2/c1-4-23(18-31-27-11-10-26-17-30-14-13-25(26)16-27)24-8-6-22(7-9-24)19-33-29(32)28-12-5-20(2)15-21(28)3;1-2-16(17-5-3-15(14-23)4-6-17)13-22-20-8-7-19-12-21-10-9-18(19)11-20;1-3-16(17-6-4-15(2)5-7-17)14-22-20-9-8-19-13-21-11-10-18(19)12-20;1-2-14(15-3-6-18(20)7-4-15)13-22-19-8-5-17-12-21-10-9-16(17)11-19/h5-17,23,31H,4,18-19H2,1-3H3;3-12,16,22-23H,2,13-14H2,1H3;4-13,16,22H,3,14H2,1-2H3;3-12,14,22H,2,13H2,1H3
• InChIKey: QGRLSLNEMKJRJF-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 146.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.22
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine?

The IUPAC name of N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine (CID 165055014) is N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine.

What is the SMILES notation for N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine?

The canonical SMILES for N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine is CCC(CNc1ccc2cnccc2c1)c1ccc(C)cc1.CCC(CNc1ccc2cnccc2c1)c1ccc(CO)cc1.CCC(CNc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccc(C)cc2C)cc1.CCC(CNc1ccc2cnccc2c1)c1ccc(Cl)cc1.

What is the InChIKey of N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine?

The InChIKey is QGRLSLNEMKJRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2.C20H22N2O.C20H22N2.C19H19ClN2/c1-4-23(18-31-27-11-10-26-17-30-14-13-25(26)16-27)24-8-6-22(7-9-24)19-33-29(32)28-12-5-20(2)15-21(28)3;1-2-16(17-5-3-15(14-23)4-6-17)13-22-20-8-7-19-12-21-10-9-18(19)11-20;1-3-16(17-6-4-15(2)5-7-17)14-22-20-9-8-19-13-21-11-10-18(19)12-20;1-2-14(15-3-6-18(20)7-4-15)13-22-19-8-5-17-12-21-10-9-16(17)11-19/h5-17,23,31H,4,18-19H2,1-3H3;3-12,16,22-23H,2,13-14H2,1H3;4-13,16,22H,3,14H2,1-2H3;3-12,14,22H,2,13H2,1H3.

What are the key properties of N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine?

N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine has a molecular weight of 1346.22 g/mol, XLogP of 21.79, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)butyl]isoquinolin-6-amine;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methanol;[4-[1-(isoquinolin-6-ylamino)butan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;N-[2-(4-methylphenyl)butyl]isoquinolin-6-amine is sourced from PubChem (CID 165055014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).