(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase ID: 312685
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: C(#CCNCC=C)c1ccccc1
• Canonical SMILES: C=CCNCC#Cc1ccccc1
• InChI: InChI=1S/C12H13N/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h2-5,7-8,13H,1,10-11H2
• InChIKey: KPEAJUQUCTYDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98729-78-3
• MDL Number: MFCD07406324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.27226397
• LogD (pH = 7.4): 2.006386
• Log P: 2.7366884
• Molar Refractivity: 54.1006 cm^3
• Polarizability: 21.637897 Å^3
• Polar Surface Area: 12.03 Å^2