benzyl(but-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 123073
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: C(#CC)CNCc1ccccc1.Cl
• Canonical SMILES: CC#CCNCc1ccccc1.Cl
• InChI: InChI=1S/C11H13N.ClH/c1-2-3-9-12-10-11-7-5-4-6-8-11;/h4-8,12H,9-10H2,1H3;1H
• InChIKey: XQEUTKAOZLBECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(but-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: benzyl(but-2-yn-1-yl)amine hydrochloride
• Synonyms: N-benzylbut-2-yn-1-amine hydrochloride

Database IDs

• PubChem SID: 162217426
• PubChem CID: 45598631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22845604
• LogD (pH = 7.4): 1.4354187
• Log P: 2.5961077
• Molar Refractivity: 52.387 cm^3
• Polarizability: 20.02675 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl