1-(1-phenylethyl)guanidine

• ChemBase ID: 306612
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: C(=N)(NC(c1ccccc1)C)N
• Canonical SMILES: CC(c1ccccc1)NC(=N)N
• InChI: InChI=1S/C9H13N3/c1-7(12-9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H4,10,11,12)
• InChIKey: KDEAYTOFKXHILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylethyl)guanidine
• IUPAC Traditional name: 1-(1-phenylethyl)guanidine
• Synonyms: N-(1-phenylethyl)guanidine

Database IDs

• CAS Number: 7586-43-8
• MDL Number: MFCD08691431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2336268
• LogD (pH = 7.4): -1.2325724
• Log P: 1.1818185
• Molar Refractivity: 59.6648 cm^3
• Polarizability: 18.851568 Å^3
• Polar Surface Area: 61.9 Å^2