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

• ChemBase ID: 312559
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: C(#CCNCCCC)c1ccccc1
• Canonical SMILES: CCCCNCC#Cc1ccccc1
• InChI: InChI=1S/C13H17N/c1-2-3-11-14-12-7-10-13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,11-12H2,1H3
• InChIKey: QCRZVGPSRJGAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 445255-32-3
• MDL Number: MFCD07405667

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3297734
• LogD (pH = 7.4): 1.854159
• Log P: 3.3293376
• Molar Refractivity: 58.8115 cm^3
• Polarizability: 23.713547 Å^3
• Polar Surface Area: 12.03 Å^2