4-(aminomethyl)-N-cyclopropylbenzamide hydrochloride

• ChemBase ID: 263574
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(NC1CC1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)NC1CC1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c12-7-8-1-3-9(4-2-8)11(14)13-10-5-6-10;/h1-4,10H,5-7,12H2,(H,13,14);1H
• InChIKey: PWGVWWQDDPQNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-cyclopropylbenzamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-cyclopropylbenzamide hydrochloride
• Synonyms: 4-(aminomethyl)-N-cyclopropylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD13196123
• PubChem SID: 164319484
• PubChem CID: 45792378

CALCULATED PROPERTIES

• Acid pKa: 15.027783
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3361442
• LogD (pH = 7.4): -1.3061396
• Log P: 0.63889515
• Molar Refractivity: 55.7177 cm^3
• Polarizability: 21.31726 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 0.397

Product Information

• Purity: 95%