N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine

C25H30BrClN2 — CID 166630007

About N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine

N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 166630007) has the molecular formula C25H30BrClN2 and a molecular weight of 473.89 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

• Compound Name: N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine
• PubChem CID: 166630007
• Molecular Formula: C25H30BrClN2
• Molecular Weight: 473.89 g/mol
• Exact Mass: 472.13
• IUPAC Name: N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine
• SMILES: Cc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CC4CCC(C3)N4)C2)cc1
• InChI: InChI=1S/C25H30BrClN2/c1-16-2-5-18(6-3-16)19-11-22(12-19)29(15-17-4-9-24(26)25(27)10-17)23-13-20-7-8-21(14-23)28-20/h2-6,9-10,19-23,28H,7-8,11-15H2,1H3
• InChIKey: GETZGCFVCVKOAZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.89
LogP ≤ 5	6.44
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]-8-azabicyclo[3.2.1]octan-3-amine?

The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 166630007) is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine.

What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine?

The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine is Cc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CC4CCC(C3)N4)C2)cc1.

What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine?

The InChIKey is GETZGCFVCVKOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClN2/c1-16-2-5-18(6-3-16)19-11-22(12-19)29(15-17-4-9-24(26)25(27)10-17)23-13-20-7-8-21(14-23)28-20/h2-6,9-10,19-23,28H,7-8,11-15H2,1H3.

What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine?

N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 473.89 g/mol, XLogP of 6.44, 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]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 166630007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).