2-chloro-N-(cyclopropylmethyl)-N-methylacetamide

• ChemBase ID: 260701
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: C(=O)(N(CC1CC1)C)CCl
• Canonical SMILES: ClCC(=O)N(CC1CC1)C
• InChI: InChI=1S/C7H12ClNO/c1-9(7(10)4-8)5-6-2-3-6/h6H,2-5H2,1H3
• InChIKey: VVVSLIRPPYCHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyclopropylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-(cyclopropylmethyl)-N-methylacetamide
• Synonyms: 2-chloro-N-(cyclopropylmethyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD12798934
• PubChem SID: 164316611
• PubChem CID: 47002132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7349849
• LogD (pH = 7.4): 0.7349849
• Log P: 0.7349849
• Molar Refractivity: 40.9545 cm^3
• Polarizability: 15.96707 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.784

Product Information

• Purity: 95%