4-[(cyclopropylamino)methyl]benzamide hydrochloride

• ChemBase ID: 254796
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(c1ccc(CNC2CC2)cc1)N.Cl
• Canonical SMILES: NC(=O)c1ccc(cc1)CNC1CC1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c12-11(14)9-3-1-8(2-4-9)7-13-10-5-6-10;/h1-4,10,13H,5-7H2,(H2,12,14);1H
• InChIKey: VSUFQFVTNUUXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclopropylamino)methyl]benzamide hydrochloride
• IUPAC Traditional name: 4-[(cyclopropylamino)methyl]benzamide hydrochloride
• Synonyms: 4-[(cyclopropylamino)methyl]benzamide hydrochloride

Database IDs

• MDL Number: MFCD09863379
• PubChem SID: 164310706
• PubChem CID: 43810506

CALCULATED PROPERTIES

• Acid pKa: 14.487738
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2708287
• LogD (pH = 7.4): -0.9673611
• Log P: 0.8477995
• Molar Refractivity: 55.5956 cm^3
• Polarizability: 21.317497 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%