N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine

C26H34BrClN2 — CID 166628751

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine
SMILESCc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCN(C(C)C)CC3)C2)cc1
InChIInChI=1S/C26H34BrClN2/c1-18(2)29-12-10-23(11-13-29)30(17-20-6-9-25(27)26(28)14-20)24-15-22(16-24)21-7-4-19(3)5-8-21/h4-9,14,18,22-24H,10-13,15-17H2,1-3H3
InChIKeyJZZSQKQARBKGHA-UHFFFAOYSA-N
MW489.93 g/mol
LogP7.03
Rot. Bonds6

About N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine

N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine (PubChem CID 166628751) has the molecular formula C26H34BrClN2 and a molecular weight of 489.93 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine
PubChem CID166628751
Molecular FormulaC26H34BrClN2
Molecular Weight489.93 g/mol
Exact Mass488.16
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine
SMILESCc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCN(C(C)C)CC3)C2)cc1
InChIInChI=1S/C26H34BrClN2/c1-18(2)29-12-10-23(11-13-29)30(17-20-6-9-25(27)26(28)14-20)24-15-22(16-24)21-7-4-19(3)5-8-21/h4-9,14,18,22-24H,10-13,15-17H2,1-3H3
InChIKeyJZZSQKQARBKGHA-UHFFFAOYSA-N
XLogP7.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromophenyl)-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 118109247
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-(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
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(3-methylphenyl)cyclobutyl]piperidin-4-amine
CID 166635472

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine (CID 166628751) is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine is Cc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCN(C(C)C)CC3)C2)cc1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine?
The InChIKey is JZZSQKQARBKGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrClN2/c1-18(2)29-12-10-23(11-13-29)30(17-20-6-9-25(27)26(28)14-20)24-15-22(16-24)21-7-4-19(3)5-8-21/h4-9,14,18,22-24H,10-13,15-17H2,1-3H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine?
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine has a molecular weight of 489.93 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 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]-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 166628751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).