(butan-2-yl)(3-phenylprop-2-yn-1-yl)amine

• ChemBase ID: 312519
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: C(#CCNC(CC)C)c1ccccc1
• Canonical SMILES: CCC(NCC#Cc1ccccc1)C
• InChI: InChI=1S/C13H17N/c1-3-12(2)14-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,11H2,1-2H3
• InChIKey: MESKFQRMVQNQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(3-phenylprop-2-yn-1-yl)amine
• IUPAC Traditional name: (3-phenylprop-2-yn-1-yl)(sec-butyl)amine
• Synonyms: N-(sec-butyl)-3-phenyl-2-propyn-1-amine

Database IDs

• CAS Number: 889949-75-1
• MDL Number: MFCD07405957

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.26901844
• LogD (pH = 7.4): 1.7491978
• Log P: 3.301344
• Molar Refractivity: 58.6293 cm^3
• Polarizability: 23.713547 Å^3
• Polar Surface Area: 12.03 Å^2