4-(aminomethyl)-N-cyclopropylbenzamide

• ChemBase ID: 258717
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(NC1CC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C11H14N2O/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)
• InChIKey: HRSVHHPROYNBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043807
• PubChem SID: 164314627
• PubChem CID: 16771509

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

• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%