4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine

C24H30BrClN2 — CID 166627216

IUPAC4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine
SMILESCc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCC(N)CC3)C2)cc1
InChIInChI=1S/C24H30BrClN2/c1-16-2-5-18(6-3-16)19-13-22(14-19)28(21-9-7-20(27)8-10-21)15-17-4-11-23(25)24(26)12-17/h2-6,11-12,19-22H,7-10,13-15,27H2,1H3
InChIKeyIPRGADLHZCAQRZ-UHFFFAOYSA-N
MW461.88 g/mol
LogP6.43
Rot. Bonds5

About 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine

4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine (PubChem CID 166627216) has the molecular formula C24H30BrClN2 and a molecular weight of 461.88 g/mol. Its IUPAC name is 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine
PubChem CID166627216
Molecular FormulaC24H30BrClN2
Molecular Weight461.88 g/mol
Exact Mass460.13
IUPAC Name4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine
SMILESCc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCC(N)CC3)C2)cc1
InChIInChI=1S/C24H30BrClN2/c1-16-2-5-18(6-3-16)19-13-22(14-19)28(21-9-7-20(27)8-10-21)15-17-4-11-23(25)24(26)12-17/h2-6,11-12,19-22H,7-10,13-15,27H2,1H3
InChIKeyIPRGADLHZCAQRZ-UHFFFAOYSA-N
XLogP6.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.88
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

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
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 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine (CID 166627216) is 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine is Cc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCC(N)CC3)C2)cc1.
What is the InChIKey of 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine?
The InChIKey is IPRGADLHZCAQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN2/c1-16-2-5-18(6-3-16)19-13-22(14-19)28(21-9-7-20(27)8-10-21)15-17-4-11-23(25)24(26)12-17/h2-6,11-12,19-22H,7-10,13-15,27H2,1H3.
What are the key properties of 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine?
4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine has a molecular weight of 461.88 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 166627216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).