3-(2-aminoethyl)benzamide

• ChemBase ID: 281393
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(c1cc(ccc1)CCN)N
• Canonical SMILES: NCCc1cccc(c1)C(=O)N
• InChI: InChI=1S/C9H12N2O/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4-5,10H2,(H2,11,12)
• InChIKey: VZPSNHWLRRNYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)benzamide
• IUPAC Traditional name: 3-(2-aminoethyl)benzamide
• Synonyms: 3-(2-aminoethyl)benzamide

Database IDs

• MDL Number: MFCD11858180
• PubChem SID: 180666924
• PubChem CID: 39872345

CALCULATED PROPERTIES

• Acid pKa: 14.593074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7693486
• LogD (pH = 7.4): -2.033359
• Log P: 0.23831575
• Molar Refractivity: 48.3648 cm^3
• Polarizability: 18.288082 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%