2-chloro-N-pentylpropanamide

• ChemBase ID: 253824
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C(=O)(NCCCCC)C(Cl)C
• Canonical SMILES: CCCCCNC(=O)C(Cl)C
• InChI: InChI=1S/C8H16ClNO/c1-3-4-5-6-10-8(11)7(2)9/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: AZUPPPMDDSIBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-pentylpropanamide
• IUPAC Traditional name: 2-chloro-N-pentylpropanamide
• Synonyms: 2-chloro-N-pentylpropanamide

Database IDs

• MDL Number: MFCD09929359
• PubChem SID: 164309734
• PubChem CID: 20441630

CALCULATED PROPERTIES

• Acid pKa: 13.550343
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0679634
• LogD (pH = 7.4): 2.0679631
• Log P: 2.0679634
• Molar Refractivity: 47.0843 cm^3
• Polarizability: 18.512938 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%