3-amino-N-(4-hydroxyphenyl)-N-methylbenzamide

• ChemBase ID: 120773
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(N(c1ccc(cc1)O)C)c1cc(N)ccc1
• Canonical SMILES: Oc1ccc(cc1)N(C(=O)c1cccc(c1)N)C
• InChI: InChI=1S/C14H14N2O2/c1-16(12-5-7-13(17)8-6-12)14(18)10-3-2-4-11(15)9-10/h2-9,17H,15H2,1H3
• InChIKey: GWCMSOCYBZTNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-hydroxyphenyl)-N-methylbenzamide
• IUPAC Traditional name: 3-amino-N-(4-hydroxyphenyl)-N-methylbenzamide
• Synonyms: 3-amino-N-(4-hydroxyphenyl)-N-methylbenzamide

Database IDs

• PubChem SID: 162215126
• PubChem CID: 56723824

CALCULATED PROPERTIES

• Acid pKa: 9.400729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7952436
• LogD (pH = 7.4): 1.7923992
• Log P: 1.7967054
• Molar Refractivity: 71.3887 cm^3
• Polarizability: 26.518139 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true