1-[4-(1-aminoethyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 266963
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(c(=O)[nH]cc1C)c1ccc(cc1)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)n1c(C)c[nH]c1=O)N
• InChI: InChI=1S/C12H15N3O/c1-8-7-14-12(16)15(8)11-5-3-10(4-6-11)9(2)13/h3-7,9H,13H2,1-2H3,(H,14,16)
• InChIKey: UYEIEGLYUGHKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-aminoethyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-[4-(1-aminoethyl)phenyl]-5-methyl-3H-imidazol-2-one
• Synonyms: 1-[4-(1-aminoethyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD12913285
• PubChem SID: 164322873
• PubChem CID: 45792635

CALCULATED PROPERTIES

• Acid pKa: 10.634335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7441577
• LogD (pH = 7.4): -0.9423944
• Log P: 1.0037506
• Molar Refractivity: 63.7302 cm^3
• Polarizability: 24.256374 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%