3-phenylpropanimidamide hydrochloride

• ChemBase ID: 55836
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1cccc(c1)CCC(=N)N.Cl
• Canonical SMILES: NC(=N)CCc1ccccc1.Cl
• InChI: InChI=1S/C9H12N2.ClH/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H3,10,11);1H
• InChIKey: WNSJACFIQOWCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24441-89-2
• MDL Number: MFCD00158720
• PubChem SID: 162060599
• PubChem CID: 12621988

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

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%