3-[(ethylamino)methyl]benzamide hydrochloride

• ChemBase ID: 238549
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(c1cc(CNCC)ccc1)N.Cl
• Canonical SMILES: CCNCc1cccc(c1)C(=O)N.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-2-12-7-8-4-3-5-9(6-8)10(11)13;/h3-6,12H,2,7H2,1H3,(H2,11,13);1H
• InChIKey: XVDJHCCIVNQKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(ethylamino)methyl]benzamide hydrochloride
• IUPAC Traditional name: 3-[(ethylamino)methyl]benzamide hydrochloride
• Synonyms: 3-[(ethylamino)methyl]benzamide hydrochloride

Database IDs

• MDL Number: MFCD22375406
• PubChem SID: 164294459
• PubChem CID: 71756189

CALCULATED PROPERTIES

• Acid pKa: 14.443599
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3792744
• LogD (pH = 7.4): -1.0749266
• Log P: 0.7390429
• Molar Refractivity: 53.133 cm^3
• Polarizability: 20.205511 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.552

Product Information

• Purity: 95%