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

• ChemBase ID: 312595
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: C(#CCNCCC)c1ccccc1
• Canonical SMILES: CCCNCC#Cc1ccccc1
• InChI: InChI=1S/C12H15N/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,10-11H2,1H3
• InChIKey: YWJIRTMAFSRUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 889949-70-6
• MDL Number: MFCD07405857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11158943
• LogD (pH = 7.4): 1.4166805
• Log P: 2.884769
• Molar Refractivity: 54.2105 cm^3
• Polarizability: 21.86653 Å^3
• Polar Surface Area: 12.03 Å^2