4-(4-bromophenyl)butan-2-amine

• ChemBase ID: 262549
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: c1(Br)ccc(CCC(N)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)Br)N
• InChI: InChI=1S/C10H14BrN/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-8H,2-3,12H2,1H3
• InChIKey: CVIOYLYCNCWKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)butan-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)butan-2-amine
• Synonyms: 4-(4-bromophenyl)butan-2-amine

Database IDs

• MDL Number: MFCD09891072
• PubChem SID: 164318459
• PubChem CID: 24261415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0076845563
• LogD (pH = 7.4): 0.37342954
• Log P: 3.0175717
• Molar Refractivity: 55.929 cm^3
• Polarizability: 21.836348 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%