4-(aminomethyl)-N-ethylbenzamide

• ChemBase ID: 258095
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1ccc(cc1)CN)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cc1)CN
• InChI: InChI=1S/C10H14N2O/c1-2-12-10(13)9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3,(H,12,13)
• InChIKey: YUCCNGHVNHMOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-ethylbenzamide
• IUPAC Traditional name: 4-(aminomethyl)-N-ethylbenzamide
• Synonyms: 4-(aminomethyl)-N-ethylbenzamide

Database IDs

• MDL Number: MFCD09050879
• PubChem SID: 164314005
• PubChem CID: 16778395

CALCULATED PROPERTIES

• Acid pKa: 14.941135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4449391
• LogD (pH = 7.4): -1.4151751
• Log P: 0.53013855
• Molar Refractivity: 53.2551 cm^3
• Polarizability: 20.205256 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.342

Product Information

• Purity: 95%