3-(aminomethyl)-N-ethylbenzamide hydrochloride

• ChemBase ID: 258321
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(c1cc(CN)ccc1)NCC.Cl
• Canonical SMILES: CCNC(=O)c1cccc(c1)CN.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-2-12-10(13)9-5-3-4-8(6-9)7-11;/h3-6H,2,7,11H2,1H3,(H,12,13);1H
• InChIKey: ONZHFGDPOODWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-ethylbenzamide hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-N-ethylbenzamide hydrochloride
• Synonyms: 3-(aminomethyl)-N-ethylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD11807812
• PubChem SID: 164314231
• PubChem CID: 42940675

CALCULATED PROPERTIES

• Acid pKa: 14.8977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3782048
• LogD (pH = 7.4): -1.0746408
• Log P: 0.53013855
• Molar Refractivity: 53.2551 cm^3
• Polarizability: 20.205307 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.342

Product Information

• Purity: 95%