N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine

C24H28BrClN2 — CID 166626423

About N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine

N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine (PubChem CID 166626423) has the molecular formula C24H28BrClN2 and a molecular weight of 459.86 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine.

Molecular Properties

• Compound Name: N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine
• PubChem CID: 166626423
• Molecular Formula: C24H28BrClN2
• Molecular Weight: 459.86 g/mol
• Exact Mass: 458.11
• IUPAC Name: N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine
• SMILES: Cc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CC4CNC3C4)C2)cc1
• InChI: InChI=1S/C24H28BrClN2/c1-15-2-5-18(6-3-15)19-11-20(12-19)28(24-10-17-9-23(24)27-13-17)14-16-4-7-21(25)22(26)8-16/h2-8,17,19-20,23-24,27H,9-14H2,1H3
• InChIKey: GJPWZLXQPINJEA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.86
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine?

The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine (CID 166626423) is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine.

What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine?

The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine is Cc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CC4CNC3C4)C2)cc1.

What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine?

The InChIKey is GJPWZLXQPINJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN2/c1-15-2-5-18(6-3-15)19-11-20(12-19)28(24-10-17-9-23(24)27-13-17)14-16-4-7-21(25)22(26)8-16/h2-8,17,19-20,23-24,27H,9-14H2,1H3.

What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine?

N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine has a molecular weight of 459.86 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-2-azabicyclo[2.2.1]heptan-6-amine is sourced from PubChem (CID 166626423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).