3-methyl-1-phenylbutan-1-amine hydrochloride

• ChemBase ID: 254697
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: C(CC(C)C)(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CC(C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-9(2)8-11(12)10-6-4-3-5-7-10;/h3-7,9,11H,8,12H2,1-2H3;1H
• InChIKey: HNQTWZNKDACDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenylbutan-1-amine hydrochloride
• IUPAC Traditional name: 3-methyl-1-phenylbutan-1-amine hydrochloride
• Synonyms: 3-methyl-1-phenylbutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD09971356
• PubChem SID: 164310607
• PubChem CID: 43810494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.23831366
• LogD (pH = 7.4): 0.492951
• Log P: 2.7696993
• Molar Refractivity: 52.6238 cm^3
• Polarizability: 21.137396 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 333 - 335°C
• Hydrophobicity(logP): 2.86

Product Information

• Purity: 95%