4-[(cyclopropylamino)methyl]-N-methylbenzamide hydrochloride

• ChemBase ID: 254685
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(c1ccc(CNC2CC2)cc1)NC.Cl
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNC1CC1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-13-12(15)10-4-2-9(3-5-10)8-14-11-6-7-11;/h2-5,11,14H,6-8H2,1H3,(H,13,15);1H
• InChIKey: HXJRVWFNVRUVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863338
• PubChem SID: 164310595
• PubChem CID: 43810491

CALCULATED PROPERTIES

• Acid pKa: 14.851652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.046542
• LogD (pH = 7.4): -0.7413472
• Log P: 1.0714755
• Molar Refractivity: 60.4923 cm^3
• Polarizability: 23.160294 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%