3-phenylpropanimidamide

• ChemBase ID: 259917
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: C(=N)(N)CCc1ccccc1
• Canonical SMILES: NC(=N)CCc1ccccc1
• InChI: InChI=1S/C9H12N2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11)
• InChIKey: NMPXWFVESZSJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropanimidamide
• IUPAC Traditional name: 3-phenylpropanimidamide
• Synonyms: 3-phenylpropanimidamide

Database IDs

• CAS Number: 24442-03-3
• MDL Number: MFCD09745992
• PubChem SID: 164315827
• PubChem CID: 424661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0970047
• LogD (pH = 7.4): -1.0965452
• Log P: 1.3184483
• Molar Refractivity: 56.3829 cm^3
• Polarizability: 17.654406 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%