3-amino-N-(2-hydroxyethyl)-2-methylbenzamide

• ChemBase ID: 263276
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(C(=O)NCCO)c(c(N)ccc1)C
• Canonical SMILES: Cc1c(cccc1N)C(=O)NCCO
• InChI: InChI=1S/C10H14N2O2/c1-7-8(3-2-4-9(7)11)10(14)12-5-6-13/h2-4,13H,5-6,11H2,1H3,(H,12,14)
• InChIKey: DMHJWUQRHOBKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-hydroxyethyl)-2-methylbenzamide
• IUPAC Traditional name: 3-amino-N-(2-hydroxyethyl)-2-methylbenzamide
• Synonyms: 3-amino-N-(2-hydroxyethyl)-2-methylbenzamide

Database IDs

• MDL Number: MFCD11642866
• PubChem SID: 164319186
• PubChem CID: 43167678

CALCULATED PROPERTIES

• Acid pKa: 15.204926
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.039656445
• LogD (pH = 7.4): 0.04192657
• Log P: 0.041955598
• Molar Refractivity: 56.067 cm^3
• Polarizability: 20.380302 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.498

Product Information

• Purity: 95%