4-amino-N-(3-hydroxypropyl)benzamide

• ChemBase ID: 266276
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1ccc(N)cc1)NCCCO
• Canonical SMILES: OCCCNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H14N2O2/c11-9-4-2-8(3-5-9)10(14)12-6-1-7-13/h2-5,13H,1,6-7,11H2,(H,12,14)
• InChIKey: VSJNWTWOEYAQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-hydroxypropyl)benzamide
• IUPAC Traditional name: 4-amino-N-(3-hydroxypropyl)benzamide
• Synonyms: 4-amino-N-(3-hydroxypropyl)benzamide

Database IDs

• MDL Number: MFCD01572955
• PubChem SID: 164322186
• PubChem CID: 15877545

CALCULATED PROPERTIES

• Acid pKa: 15.541737
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4146581
• LogD (pH = 7.4): -0.41154587
• Log P: -0.41150606
• Molar Refractivity: 55.8912 cm^3
• Polarizability: 20.453888 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.285

Product Information

• Purity: 95%