1-benzyl-1-methylguanidine

• ChemBase ID: 307462
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: C(=N)(N(Cc1ccccc1)C)N
• Canonical SMILES: CN(C(=N)N)Cc1ccccc1
• InChI: InChI=1S/C9H13N3/c1-12(9(10)11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,10,11)
• InChIKey: HRUWBAUPQXBXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1-methylguanidine; N-benzyl-N-methylguanidine
• IUPAC Traditional name: 1-benzyl-1-methylguanidine; N-benzyl-N-methylguanidine
• Synonyms: N-benzyl-N-methylguanidine; 1-benzyl-1-methylguanidine

Database IDs

• CAS Number: 7565-19-7
• MDL Number: MFCD08060004

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3882295
• LogD (pH = 7.4): -1.3874649
• Log P: 1.0272195
• Molar Refractivity: 60.5407 cm^3
• Polarizability: 18.85198 Å^3
• Polar Surface Area: 53.11 Å^2

PROPERTIES

Product Information

• Purity: 98%