2-phenylbutan-1-amine hydrochloride

• ChemBase ID: 248216
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: c1(C(CN)CC)ccccc1.Cl
• Canonical SMILES: CCC(c1ccccc1)CN.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-2-9(8-11)10-6-4-3-5-7-10;/h3-7,9H,2,8,11H2,1H3;1H
• InChIKey: YWUUAQSDHCZRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutan-1-amine hydrochloride
• IUPAC Traditional name: 2-phenylbutan-1-amine hydrochloride
• Synonyms: 2-phenylbutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD01708196
• PubChem SID: 164304126
• PubChem CID: 209840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8129233
• LogD (pH = 7.4): -0.111733526
• Log P: 2.197217
• Molar Refractivity: 48.359 cm^3
• Polarizability: 19.210655 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%
• Salt Data: HCl