3-(aminomethyl)-N-cyclopropylbenzamide hydrochloride

• ChemBase ID: 258924
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(NC1CC1)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)NC1CC1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c12-7-8-2-1-3-9(6-8)11(14)13-10-4-5-10;/h1-3,6,10H,4-5,7,12H2,(H,13,14);1H
• InChIKey: FVZZGJZOXONQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-cyclopropylbenzamide hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-N-cyclopropylbenzamide hydrochloride
• Synonyms: 3-(aminomethyl)-N-cyclopropylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD11857891
• PubChem SID: 164314834
• PubChem CID: 42940670

CALCULATED PROPERTIES

• Acid pKa: 14.984652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.269352
• LogD (pH = 7.4): -0.9655214
• Log P: 0.63889515
• Molar Refractivity: 55.7177 cm^3
• Polarizability: 21.31731 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%