2-amino-1-phenylbutan-1-ol hydrochloride

• ChemBase ID: 269612
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: C(c1ccccc1)(C(N)CC)O.Cl
• Canonical SMILES: CCC(C(c1ccccc1)O)N.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-2-9(11)10(12)8-6-4-3-5-7-8;/h3-7,9-10,12H,2,11H2,1H3;1H
• InChIKey: FZGAXGPIOLWEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-phenylbutan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-phenylbutan-1-ol hydrochloride
• Synonyms: 2-amino-1-phenylbutan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD01664419
• PubChem SID: 164325522
• PubChem CID: 12562407

CALCULATED PROPERTIES

• Acid pKa: 13.887756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5732738
• LogD (pH = 7.4): -0.58298355
• Log P: 1.4077767
• Molar Refractivity: 49.4367 cm^3
• Polarizability: 19.85273 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%