N-(2-aminoethyl)-4-cyclopropaneamidobenzamide

• ChemBase ID: 114136
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: C(=O)(C1CC1)Nc1ccc(C(=O)NCCN)cc1
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C13H17N3O2/c14-7-8-15-12(17)9-3-5-11(6-4-9)16-13(18)10-1-2-10/h3-6,10H,1-2,7-8,14H2,(H,15,17)(H,16,18)
• InChIKey: OQSNNRGYXZSHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-cyclopropaneamidobenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-4-cyclopropaneamidobenzamide
• Synonyms: {N}-(2-aminoethyl)-4-[(cyclopropylcarbonyl)amino]benzamide

Database IDs

• MDL Number: MFCD16652656
• PubChem SID: 162099139
• PubChem CID: 33676002

CALCULATED PROPERTIES

• Acid pKa: 13.449026
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6736538
• LogD (pH = 7.4): -1.4796996
• Log P: 0.26808494
• Molar Refractivity: 70.2451 cm^3
• Polarizability: 26.211044 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.069

Product Information

• Purity: 95+%