[1-(4-bromophenyl)cyclohexyl]methanamine

• ChemBase ID: 277566
• Molecular Formular: C13H18BrN
• Molecular Mass: 268.19272
• Monoisotopic Mass: 267.06226158
• SMILES: C1(c2ccc(cc2)Br)(CN)CCCCC1
• Canonical SMILES: NCC1(CCCCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H18BrN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-10,15H2
• InChIKey: XOCCINPANIDWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-bromophenyl)cyclohexyl]methanamine
• IUPAC Traditional name: [1-(4-bromophenyl)cyclohexyl]methanamine
• Synonyms: [1-(4-bromophenyl)cyclohexyl]methanamine

Database IDs

• MDL Number: MFCD11188931
• PubChem SID: 164333476
• PubChem CID: 28937850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.78392804
• LogD (pH = 7.4): 1.7421715
• Log P: 3.7693818
• Molar Refractivity: 67.7797 cm^3
• Polarizability: 26.613098 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.407

Product Information

• Purity: 95%