1-phenylbut-3-yn-1-amine hydrochloride

• ChemBase ID: 44799
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C(#C)CC(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CC#C.Cl
• InChI: InChI=1S/C10H11N.ClH/c1-2-6-10(11)9-7-4-3-5-8-9;/h1,3-5,7-8,10H,6,11H2;1H
• InChIKey: QUKYKRZXFRAGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbut-3-yn-1-amine hydrochloride
• IUPAC Traditional name: 1-phenylbut-3-yn-1-amine hydrochloride
• Synonyms: 1-Amino-1-phenylbut-3-yne hydrochloride; alpha-Propargylbenzylamine hydrochloride; (1-Aminobut-3-yn-1-yl)benzene hydrochloride; 1-Phenylbut-3-yn-1-amine hydrochloride

Database IDs

• MDL Number: MFCD09865035
• PubChem SID: 162049562
• PubChem CID: 18915301

CALCULATED PROPERTIES

• Log P: 1.6755255
• Molar Refractivity: 46.5368 cm^3
• Polarizability: 18.179129 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3058989
• LogD (pH = 7.4): -0.318223

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.453

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%