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

• ChemBase ID: 124143
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(c1cc(N)ccc1)NCCO
• Canonical SMILES: OCCNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C9H12N2O2/c10-8-3-1-2-7(6-8)9(13)11-4-5-12/h1-3,6,12H,4-5,10H2,(H,11,13)
• InChIKey: GGNCHYPESPHBPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218496
• PubChem CID: 13853827

CALCULATED PROPERTIES

• Acid pKa: 14.99013
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.47372252
• LogD (pH = 7.4): -0.4714943
• Log P: -0.4714658
• Molar Refractivity: 51.0258 cm^3
• Polarizability: 18.619528 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true