[(4-bromophenyl)methyl](propan-2-yl)amine

• ChemBase ID: 255521
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: N(Cc1ccc(Br)cc1)C(C)C
• Canonical SMILES: CC(NCc1ccc(cc1)Br)C
• InChI: InChI=1S/C10H14BrN/c1-8(2)12-7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3
• InChIKey: DFQJMTRRBIJCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(4-bromophenyl)methyl](isopropyl)amine
• Synonyms: (4-bromobenzyl)isopropylamine; [(4-bromophenyl)methyl](propan-2-yl)amine

Database IDs

• CAS Number: 60376-97-8
• MDL Number: MFCD08691654
• PubChem SID: 164311431
• PubChem CID: 12939866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12739694
• LogD (pH = 7.4): 0.7766066
• Log P: 3.0737302
• Molar Refractivity: 56.0962 cm^3
• Polarizability: 21.906658 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%