N-(2-aminoethyl)benzamide

• ChemBase ID: 114094
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(c1ccccc1)NCCN
• Canonical SMILES: NCCNC(=O)c1ccccc1
• InChI: InChI=1S/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)
• InChIKey: NHWKHNPRDPAXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)benzamide
• IUPAC Traditional name: benzamide,N-(2-aminoethyl)
• Synonyms: {N}-(2-aminoethyl)benzamide

Database IDs

• CAS Number: 1009-17-2
• MDL Number: MFCD00031399
• PubChem SID: 162099305
• PubChem CID: 423156

CALCULATED PROPERTIES

• Acid pKa: 14.9916
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6911604
• LogD (pH = 7.4): -1.497207
• Log P: 0.25057837
• Molar Refractivity: 47.9829 cm^3
• Polarizability: 18.367207 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.289

Product Information

• Purity: 95+%