1-[3-(aminomethyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 278131
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c(=O)[nH]cc1C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C11H13N3O/c1-8-7-13-11(15)14(8)10-4-2-3-9(5-10)6-12/h2-5,7H,6,12H2,1H3,(H,13,15)
• InChIKey: SNMBSCUPTPCUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-[3-(aminomethyl)phenyl]-5-methyl-3H-imidazol-2-one
• Synonyms: 1-[3-(aminomethyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD13196332
• PubChem SID: 164334041
• PubChem CID: 45792653

CALCULATED PROPERTIES

• Acid pKa: 10.610613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1336517
• LogD (pH = 7.4): -1.1052016
• Log P: 0.6583144
• Molar Refractivity: 59.3114 cm^3
• Polarizability: 22.414455 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%