N-(2-aminoethyl)-4-methoxybenzamide

• ChemBase ID: 114095
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1ccc(cc1)OC)NCCN
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C10H14N2O2/c1-14-9-4-2-8(3-5-9)10(13)12-7-6-11/h2-5H,6-7,11H2,1H3,(H,12,13)
• InChIKey: MVDTXHHGMXWCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methoxybenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-4-methoxybenzamide
• Synonyms: {N}-(2-aminoethyl)-4-methoxybenzamide

Database IDs

• CAS Number: 65136-87-0
• MDL Number: MFCD03308704
• PubChem SID: 162099283
• PubChem CID: 4398451

CALCULATED PROPERTIES

• Acid pKa: 15.060667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.848832
• LogD (pH = 7.4): -1.6548784
• Log P: 0.0929071
• Molar Refractivity: 54.4461 cm^3
• Polarizability: 20.888033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.245

Product Information

• Purity: 95+%