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

C23H28BrClN2 — CID 166635472

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine
SMILESCc1cccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCNCC3)C2)c1
InChIInChI=1S/C23H28BrClN2/c1-16-3-2-4-18(11-16)19-13-21(14-19)27(20-7-9-26-10-8-20)15-17-5-6-22(24)23(25)12-17/h2-6,11-12,19-21,26H,7-10,13-15H2,1H3
InChIKeyIUTSMPYKPUJSBN-UHFFFAOYSA-N
MW447.85 g/mol
LogP5.91
Rot. Bonds5

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

N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine (PubChem CID 166635472) has the molecular formula C23H28BrClN2 and a molecular weight of 447.85 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine
PubChem CID166635472
Molecular FormulaC23H28BrClN2
Molecular Weight447.85 g/mol
Exact Mass446.11
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine
SMILESCc1cccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCNCC3)C2)c1
InChIInChI=1S/C23H28BrClN2/c1-16-3-2-4-18(11-16)19-13-21(14-19)27(20-7-9-26-10-8-20)15-17-5-6-22(24)23(25)12-17/h2-6,11-12,19-21,26H,7-10,13-15H2,1H3
InChIKeyIUTSMPYKPUJSBN-UHFFFAOYSA-N
XLogP5.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.85
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromophenyl)(4-chlorophenyl)methyl]piperazine
CID 5171490
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-(4-methylphenyl)cyclobutyl]azepan-4-amine
CID 166633788
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-chlorophenyl)cyclobutyl]piperidin-4-amine
CID 166634050

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine (CID 166635472) is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine is Cc1cccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCNCC3)C2)c1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine?
The InChIKey is IUTSMPYKPUJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2/c1-16-3-2-4-18(11-16)19-13-21(14-19)27(20-7-9-26-10-8-20)15-17-5-6-22(24)23(25)12-17/h2-6,11-12,19-21,26H,7-10,13-15H2,1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine?
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine has a molecular weight of 447.85 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-(3-methylphenyl)cyclobutyl]piperidin-4-amine is sourced from PubChem (CID 166635472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).