1-[(4-chlorophenyl)methyl]-1-methylguanidine

• ChemBase ID: 307470
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: C(=N)(N(Cc1ccc(Cl)cc1)C)N
• Canonical SMILES: CN(C(=N)N)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClN3/c1-13(9(11)12)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H3,11,12)
• InChIKey: VDTFMYJKEJUYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1-methylguanidine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-1-methylguanidine
• Synonyms: N-(4-chlorobenzyl)-N-methylguanidine

Database IDs

• CAS Number: 46232-80-8
• MDL Number: MFCD08060013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7841709
• LogD (pH = 7.4): -0.78231966
• Log P: 1.6312642
• Molar Refractivity: 65.3455 cm^3
• Polarizability: 20.713675 Å^3
• Polar Surface Area: 53.11 Å^2