N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine

C15H21BrClN — CID 65030016

IUPACN-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
SMILESCC1CCCC(CCl)(NCc2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrClN/c1-12-3-2-8-15(9-12,11-17)18-10-13-4-6-14(16)7-5-13/h4-7,12,18H,2-3,8-11H2,1H3
InChIKeyMJFIYJCINKQLCB-UHFFFAOYSA-N
MW330.70 g/mol
LogP4.73
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine

N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine (PubChem CID 65030016) has the molecular formula C15H21BrClN and a molecular weight of 330.70 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
PubChem CID65030016
Molecular FormulaC15H21BrClN
Molecular Weight330.70 g/mol
Exact Mass329.05
IUPAC NameN-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
SMILESCC1CCCC(CCl)(NCc2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrClN/c1-12-3-2-8-15(9-12,11-17)18-10-13-4-6-14(16)7-5-13/h4-7,12,18H,2-3,8-11H2,1H3
InChIKeyMJFIYJCINKQLCB-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-N-[(4-ethylphenyl)methyl]-3-methylcyclohexan-1-amine
CID 65029964
1-(chloromethyl)-3-methyl-N-(quinolin-6-ylmethyl)cyclohexan-1-amine
CID 65030473
[1-[(4-tert-butylphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 63476984
1-(chloromethyl)-3-methyl-N-(2-phenylethyl)cyclohexan-1-amine
CID 65030361
1-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 65029735
N-[(2-chloro-4-fluorophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
CID 65030414
N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine
CID 65030020
1-(chloromethyl)-N-[(4-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 65029969
[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62552336
[1-[2-(4-bromophenoxy)ethylamino]-3-methylcyclohexyl]methanol
CID 62552357
1-(chloromethyl)-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-amine
CID 107054049
[1-[(5-bromo-2-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62551822

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine (CID 65030016) is N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine is CC1CCCC(CCl)(NCc2ccc(Br)cc2)C1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The InChIKey is MJFIYJCINKQLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN/c1-12-3-2-8-15(9-12,11-17)18-10-13-4-6-14(16)7-5-13/h4-7,12,18H,2-3,8-11H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine?
N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine has a molecular weight of 330.70 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine is sourced from PubChem (CID 65030016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).