N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine

C24H30BrClN2 — CID 166633788

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine
SMILESCc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCCNCC3)C2)cc1
InChIInChI=1S/C24H30BrClN2/c1-17-4-7-19(8-5-17)20-14-22(15-20)28(21-3-2-11-27-12-10-21)16-18-6-9-23(25)24(26)13-18/h4-9,13,20-22,27H,2-3,10-12,14-16H2,1H3
InChIKeyJULHDDQJUNFACE-UHFFFAOYSA-N
MW461.88 g/mol
LogP6.30
Rot. Bonds5

About N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine

N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine (PubChem CID 166633788) has the molecular formula C24H30BrClN2 and a molecular weight of 461.88 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine
PubChem CID166633788
Molecular FormulaC24H30BrClN2
Molecular Weight461.88 g/mol
Exact Mass460.13
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine
SMILESCc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCCNCC3)C2)cc1
InChIInChI=1S/C24H30BrClN2/c1-17-4-7-19(8-5-17)20-14-22(15-20)28(21-3-2-11-27-12-10-21)16-18-6-9-23(25)24(26)13-18/h4-9,13,20-22,27H,2-3,10-12,14-16H2,1H3
InChIKeyJULHDDQJUNFACE-UHFFFAOYSA-N
XLogP6.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.88
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine
CID 166627216
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-fluorophenyl)cyclobutyl]piperidin-4-amine
CID 166627229
N-[(4-bromo-3-chlorophenyl)methyl]-N-(3-phenylcyclobutyl)piperidin-4-amine
CID 166627320
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]piperidin-4-amine
CID 166627559
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine
CID 166628751
N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine
CID 166629299
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 166630007
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-bromophenyl)cyclobutyl]piperidin-4-amine
CID 166630648
N-[(4-bromo-3-chlorophenyl)methyl]-1-methyl-N-[3-(4-methylphenyl)cyclobutyl]piperidin-4-amine
CID 166631683
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-chlorophenyl)cyclobutyl]piperidin-4-amine
CID 166634050
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine
CID 166635472
N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166635652

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine (CID 166633788) is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine is Cc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCCNCC3)C2)cc1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine?
The InChIKey is JULHDDQJUNFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN2/c1-17-4-7-19(8-5-17)20-14-22(15-20)28(21-3-2-11-27-12-10-21)16-18-6-9-23(25)24(26)13-18/h4-9,13,20-22,27H,2-3,10-12,14-16H2,1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine?
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine has a molecular weight of 461.88 g/mol, XLogP of 6.30, 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]azepan-4-amine is sourced from PubChem (CID 166633788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).