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

• ChemBase ID: 276237
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: C(Cc1ccccc1)(CN)(C)C.Cl
• Canonical SMILES: NCC(Cc1ccccc1)(C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-11(2,9-12)8-10-6-4-3-5-7-10;/h3-7H,8-9,12H2,1-2H3;1H
• InChIKey: RAHUCZGQGFHTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-phenylpropan-1-amine hydrochloride
• IUPAC Traditional name: 2,2-dimethyl-3-phenylpropan-1-amine hydrochloride
• Synonyms: 2,2-dimethyl-3-phenylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19382092
• PubChem SID: 164332147
• PubChem CID: 54594073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.43297917
• LogD (pH = 7.4): 0.29577297
• Log P: 2.5752177
• Molar Refractivity: 52.7571 cm^3
• Polarizability: 21.059105 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%