2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine

C17H26BrN — CID 102637342

IUPAC2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine
SMILESCN(CCCCc1ccccc1)C1CCCCC1Br
InChIInChI=1S/C17H26BrN/c1-19(17-13-6-5-12-16(17)18)14-8-7-11-15-9-3-2-4-10-15/h2-4,9-10,16-17H,5-8,11-14H2,1H3
InChIKeyBESWUQLVGDEMSY-UHFFFAOYSA-N
MW324.31 g/mol
LogP4.65
Rot. Bonds6

About 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine

2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine (PubChem CID 102637342) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine.

Molecular Properties

Compound Name2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine
PubChem CID102637342
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC Name2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine
SMILESCN(CCCCc1ccccc1)C1CCCCC1Br
InChIInChI=1S/C17H26BrN/c1-19(17-13-6-5-12-16(17)18)14-8-7-11-15-9-3-2-4-10-15/h2-4,9-10,16-17H,5-8,11-14H2,1H3
InChIKeyBESWUQLVGDEMSY-UHFFFAOYSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-ethoxypropyl)-N-methylcyclohexan-1-amine
CID 102637350
2-bromo-N-methyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 102637217
trans-(1R,2R)-1-N,2-N-dimethyl-2-N-(2-phenylethyl)cyclohexane-1,2-diamine
CID 96587905
3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70242715
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
2-(aminomethyl)-N-ethyl-N-(4-phenylbutyl)cyclopentan-1-amine
CID 114334223
2-N-methyl-2-N-(2-phenylethyl)-1-N-propylcyclohexane-1,2-diamine
CID 65488170
2-bromo-N-methyl-N-(naphthalen-1-ylmethyl)cyclohexan-1-amine
CID 102637268
N'-cyclohexyl-N'-(4-phenylbutyl)ethane-1,2-diamine
CID 114334768
2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 102637234

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine?
The IUPAC name of 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine (CID 102637342) is 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine.
What is the SMILES notation for 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine?
The canonical SMILES for 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine is CN(CCCCc1ccccc1)C1CCCCC1Br.
What is the InChIKey of 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine?
The InChIKey is BESWUQLVGDEMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-19(17-13-6-5-12-16(17)18)14-8-7-11-15-9-3-2-4-10-15/h2-4,9-10,16-17H,5-8,11-14H2,1H3.
What are the key properties of 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine?
2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine has a molecular weight of 324.31 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-(4-phenylbutyl)cyclohexan-1-amine is sourced from PubChem (CID 102637342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).