N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-chloropropanamide

• ChemBase ID: 233621
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: C(=O)(NC(C1C2CC(C1)CC2)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC(C1CC2CC1CC2)C
• InChI: InChI=1S/C12H20ClNO/c1-7(13)12(15)14-8(2)11-6-9-3-4-10(11)5-9/h7-11H,3-6H2,1-2H3,(H,14,15)
• InChIKey: ZWRHZCDJUHUGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-chloropropanamide
• IUPAC Traditional name: N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-chloropropanamide
• Synonyms: N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD08729187
• PubChem SID: 164289531
• PubChem CID: 3852689

CALCULATED PROPERTIES

• Acid pKa: 13.423903
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4960978
• LogD (pH = 7.4): 2.4960973
• Log P: 2.4960978
• Molar Refractivity: 61.4675 cm^3
• Polarizability: 24.414103 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%