butyl(1-phenylethyl)amine hydrochloride

• ChemBase ID: 277420
• Molecular Formular: C12H20ClN
• Molecular Mass: 213.7469
• Monoisotopic Mass: 213.12842733
• SMILES: c1(C(NCCCC)C)ccccc1.Cl
• Canonical SMILES: CCCCNC(c1ccccc1)C.Cl
• InChI: InChI=1S/C12H19N.ClH/c1-3-4-10-13-11(2)12-8-6-5-7-9-12;/h5-9,11,13H,3-4,10H2,1-2H3;1H
• InChIKey: VOINRBYNVKGJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(1-phenylethyl)amine hydrochloride
• IUPAC Traditional name: benzylamine, N-butyl-α-methyl- hydrochloride
• Synonyms: butyl(1-phenylethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD02671074
• PubChem SID: 164333330
• PubChem CID: 24213609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.05249875
• LogD (pH = 7.4): 0.7464163
• Log P: 3.2720687
• Molar Refractivity: 57.5984 cm^3
• Polarizability: 22.984324 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%