(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 283126
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: C(#C)CNC(Cc1ccccc1)C.Cl
• Canonical SMILES: CC(Cc1ccccc1)NCC#C.Cl
• InChI: InChI=1S/C12H15N.ClH/c1-3-9-13-11(2)10-12-7-5-4-6-8-12;/h1,4-8,11,13H,9-10H2,2H3;1H
• InChIKey: KJZZTCSJZCYCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: (1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine hydrochloride
• Synonyms: (1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD01708009
• PubChem SID: 180668657
• PubChem CID: 200717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60767007
• LogD (pH = 7.4): 0.8039187
• Log P: 2.4649138
• Molar Refractivity: 56.06 cm^3
• Polarizability: 21.794731 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.488

Product Information

• Purity: 95%