3,3-dimethyl-1-phenylbutan-2-amine hydrochloride

• ChemBase ID: 275708
• Molecular Formular: C12H20ClN
• Molecular Mass: 213.7469
• Monoisotopic Mass: 213.12842733
• SMILES: C(C(C)(C)C)(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(C)(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H19N.ClH/c1-12(2,3)11(13)9-10-7-5-4-6-8-10;/h4-8,11H,9,13H2,1-3H3;1H
• InChIKey: WGZWZDYJOMTUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-phenylbutan-2-amine hydrochloride
• IUPAC Traditional name: α-T-butyl benzeneethaneamine hydrochloride
• Synonyms: 3,3-dimethyl-1-phenylbutan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD18917402
• PubChem SID: 164331618
• PubChem CID: 54593824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.059970662
• LogD (pH = 7.4): 0.7664744
• Log P: 3.0697465
• Molar Refractivity: 57.0989 cm^3
• Polarizability: 22.905413 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%