[(4-methylphenyl)methyl](prop-2-yn-1-yl)amine

• ChemBase ID: 312429
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: C(#C)CNCc1ccc(cc1)C
• Canonical SMILES: C#CCNCc1ccc(cc1)C
• InChI: InChI=1S/C11H13N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h1,4-7,12H,8-9H2,2H3
• InChIKey: HXBIXZMNCWBMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine
• IUPAC Traditional name: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine
• Synonyms: (4-methylbenzyl)2-propyn-1-ylamine

Database IDs

• CAS Number: 892594-94-4
• MDL Number: MFCD07411827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5919444
• LogD (pH = 7.4): 1.049652
• Log P: 2.2730992
• Molar Refractivity: 51.9274 cm^3
• Polarizability: 19.944641 Å^3
• Polar Surface Area: 12.03 Å^2