N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

• ChemBase ID: 312512
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: C(#CCNC1CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C#CCNC1CC1
• InChI: InChI=1S/C12H13N/c1-2-5-11(6-3-1)7-4-10-13-12-8-9-12/h1-3,5-6,12-13H,8-10H2
• InChIKey: DBYVRWAREVKLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18381-64-1
• MDL Number: MFCD07409141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26816717
• LogD (pH = 7.4): 1.4301445
• Log P: 2.4710033
• Molar Refractivity: 52.1491 cm^3
• Polarizability: 21.121134 Å^3
• Polar Surface Area: 12.03 Å^2