N-cyclopropyl-4-[(methylamino)methyl]benzamide hydrochloride

• ChemBase ID: 254690
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(NC1CC1)c1ccc(cc1)CNC.Cl
• Canonical SMILES: CNCc1ccc(cc1)C(=O)NC1CC1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-13-8-9-2-4-10(5-3-9)12(15)14-11-6-7-11;/h2-5,11,13H,6-8H2,1H3,(H,14,15);1H
• InChIKey: WQQCXPBVGUIZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-[(methylamino)methyl]benzamide hydrochloride
• IUPAC Traditional name: N-cyclopropyl-4-[(methylamino)methyl]benzamide hydrochloride
• Synonyms: N-cyclopropyl-4-[(methylamino)methyl]benzamide hydrochloride

Database IDs

• MDL Number: MFCD09863341
• PubChem SID: 164310600
• PubChem CID: 43810492

CALCULATED PROPERTIES

• Acid pKa: 15.027416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0947936
• LogD (pH = 7.4): -0.9661968
• Log P: 1.0714755
• Molar Refractivity: 60.4923 cm^3
• Polarizability: 23.16023 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%