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

• ChemBase ID: 312576
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(#C)CNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCC#C
• InChI: InChI=1S/C11H13NO/c1-3-8-12-9-10-4-6-11(13-2)7-5-10/h1,4-7,12H,8-9H2,2H3
• InChIKey: JZGHMJGUTONMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98729-72-7
• MDL Number: MFCD07411952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1749698
• LogD (pH = 7.4): 0.50994813
• Log P: 1.6020064
• Molar Refractivity: 53.3494 cm^3
• Polarizability: 20.653706 Å^3
• Polar Surface Area: 21.26 Å^2