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

• ChemBase ID: 312455
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: C(#CCNC(C)(C)C)c1ccccc1
• Canonical SMILES: CC(NCC#Cc1ccccc1)(C)C
• InChI: InChI=1S/C13H17N/c1-13(2,3)14-11-7-10-12-8-5-4-6-9-12/h4-6,8-9,14H,11H2,1-3H3
• InChIKey: TXVWAFWRJIHFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73402-80-9
• MDL Number: MFCD07405535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.0437392
• LogD (pH = 7.4): 1.5474911
• Log P: 3.0593982
• Molar Refractivity: 58.7435 cm^3
• Polarizability: 23.713547 Å^3
• Polar Surface Area: 12.03 Å^2