3-[(methylamino)methyl]benzamide hydrochloride

• ChemBase ID: 262041
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(c1cc(CNC)ccc1)N.Cl
• Canonical SMILES: CNCc1cccc(c1)C(=O)N.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-11-6-7-3-2-4-8(5-7)9(10)12;/h2-5,11H,6H2,1H3,(H2,10,12);1H
• InChIKey: MZYJOTIJYROUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913057
• PubChem SID: 164317951
• PubChem CID: 45791960

CALCULATED PROPERTIES

• Acid pKa: 14.44363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.714134
• LogD (pH = 7.4): -1.3533556
• Log P: 0.38223493
• Molar Refractivity: 48.3844 cm^3
• Polarizability: 18.362589 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.023

Product Information

• Purity: 95%