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

• ChemBase ID: 312378
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: C(#CCNCC(C)C)c1ccccc1
• Canonical SMILES: CC(CNCC#Cc1ccccc1)C
• InChI: InChI=1S/C13H17N/c1-12(2)11-14-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,14H,10-11H2,1-2H3
• InChIKey: KSFKLXBUVKKPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 347406-04-6
• MDL Number: MFCD07405938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19649057
• LogD (pH = 7.4): 1.6433362
• Log P: 3.2497418
• Molar Refractivity: 58.6821 cm^3
• Polarizability: 23.713547 Å^3
• Polar Surface Area: 12.03 Å^2