2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine

C16H24BrN — CID 102637234

IUPAC2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine
SMILESCc1cc(C)cc(CN(C)C2CCCCC2Br)c1
InChIInChI=1S/C16H24BrN/c1-12-8-13(2)10-14(9-12)11-18(3)16-7-5-4-6-15(16)17/h8-10,15-16H,4-7,11H2,1-3H3
InChIKeyIRSTVDCNVCOZTN-UHFFFAOYSA-N
MW310.28 g/mol
LogP4.44
Rot. Bonds3

About 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine

2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine (PubChem CID 102637234) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine
PubChem CID102637234
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine
SMILESCc1cc(C)cc(CN(C)C2CCCCC2Br)c1
InChIInChI=1S/C16H24BrN/c1-12-8-13(2)10-14(9-12)11-18(3)16-7-5-4-6-15(16)17/h8-10,15-16H,4-7,11H2,1-3H3
InChIKeyIRSTVDCNVCOZTN-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine?
The IUPAC name of 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine (CID 102637234) is 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine is Cc1cc(C)cc(CN(C)C2CCCCC2Br)c1.
What is the InChIKey of 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine?
The InChIKey is IRSTVDCNVCOZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN/c1-12-8-13(2)10-14(9-12)11-18(3)16-7-5-4-6-15(16)17/h8-10,15-16H,4-7,11H2,1-3H3.
What are the key properties of 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine?
2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine has a molecular weight of 310.28 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 102637234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).