1-(3-bromophenyl)-2-methylpropan-2-amine

• ChemBase ID: 279486
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: C(Cc1cc(Br)ccc1)(N)(C)C
• Canonical SMILES: Brc1cccc(c1)CC(N)(C)C
• InChI: InChI=1S/C10H14BrN/c1-10(2,12)7-8-4-3-5-9(11)6-8/h3-6H,7,12H2,1-2H3
• InChIKey: VUJANHVNFQTFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-2-methylpropan-2-amine
• IUPAC Traditional name: 1-(3-bromophenyl)-2-methylpropan-2-amine
• Synonyms: 1-(3-bromophenyl)-2-methylpropan-2-amine

Database IDs

• CAS Number: 808769-14-4
• MDL Number: MFCD11641608
• PubChem SID: 164335396
• PubChem CID: 23087717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17087075
• LogD (pH = 7.4): 0.23522156
• Log P: 2.8535798
• Molar Refractivity: 55.9662 cm^3
• Polarizability: 21.83546 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%; 98%