N-cyclopentyl-3-methylbenzamide

• ChemBase ID: 299241
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1(cc(ccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C13H17NO/c1-10-5-4-6-11(9-10)13(15)14-12-7-2-3-8-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,14,15)
• InChIKey: ACBHDTAGNLMYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-methylbenzamide
• IUPAC Traditional name: N-cyclopentyl-3-methylbenzamide
• Synonyms: N-Cyclopentyl-3-methylbenzamide

Database IDs

• CAS Number: 349403-64-1
• PubChem SID: 180684772
• PubChem CID: 849132

CALCULATED PROPERTIES

• Acid pKa: 15.173205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9156852
• LogD (pH = 7.4): 2.9156854
• Log P: 2.9156854
• Molar Refractivity: 61.4875 cm^3
• Polarizability: 23.405367 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%