5-(aminomethyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 307077
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CN)C
• Canonical SMILES: NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C10H13N3O/c1-12-8-4-3-7(6-11)5-9(8)13(2)10(12)14/h3-5H,6,11H2,1-2H3
• InChIKey: GDVGETHSXBLPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(aminomethyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-(aminomethyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 886508-53-8
• MDL Number: MFCD05022455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6126378
• LogD (pH = 7.4): -1.5750445
• Log P: 0.36117658
• Molar Refractivity: 54.7 cm^3
• Polarizability: 20.803158 Å^3
• Polar Surface Area: 49.57 Å^2