2-(4-bromophenyl)-2-methylpropan-1-amine

• ChemBase ID: 258352
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: C(c1ccc(cc1)Br)(CN)(C)C
• Canonical SMILES: NCC(c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H14BrN/c1-10(2,7-12)8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3
• InChIKey: VDIBQWNRSYUNMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(4-bromophenyl)-2-methylpropan-1-amine
• Synonyms: 2-(4-bromophenyl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD11857796
• PubChem SID: 164314262
• PubChem CID: 22626869

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.08783817
• LogD (pH = 7.4): 0.8565816
• Log P: 2.8994017
• Molar Refractivity: 55.7789 cm^3
• Polarizability: 21.834066 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.094

Product Information

• Purity: 95%