N-cyclopropyl-4-[(cyclopropylamino)methyl]benzamide

• ChemBase ID: 254687
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C(=O)(NC1CC1)c1ccc(CNC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CNC1CC1)NC1CC1
• InChI: InChI=1S/C14H18N2O/c17-14(16-13-7-8-13)11-3-1-10(2-4-11)9-15-12-5-6-12/h1-4,12-13,15H,5-9H2,(H,16,17)
• InChIKey: YHORWKMCXKFICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-[(cyclopropylamino)methyl]benzamide
• IUPAC Traditional name: N-cyclopropyl-4-[(cyclopropylamino)methyl]benzamide
• Synonyms: N-cyclopropyl-4-[(cyclopropylamino)methyl]benzamide

Database IDs

• MDL Number: MFCD09863339
• PubChem SID: 164310597
• PubChem CID: 28818869

CALCULATED PROPERTIES

• Acid pKa: 15.027381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5807691
• LogD (pH = 7.4): -0.27498734
• Log P: 1.5370401
• Molar Refractivity: 67.7035 cm^3
• Polarizability: 26.115269 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%