2-chloro-N-[2-(3-methylbutoxy)ethyl]acetamide

• ChemBase ID: 261901
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(NCCOCCC(C)C)CCl
• Canonical SMILES: ClCC(=O)NCCOCCC(C)C
• InChI: InChI=1S/C9H18ClNO2/c1-8(2)3-5-13-6-4-11-9(12)7-10/h8H,3-7H2,1-2H3,(H,11,12)
• InChIKey: YRVLRCSNGCAXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3-methylbutoxy)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3-methylbutoxy)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(3-methylbutoxy)ethyl]acetamide

Database IDs

• MDL Number: MFCD12913020
• PubChem SID: 164317811
• PubChem CID: 45791925

CALCULATED PROPERTIES

• Acid pKa: 13.428295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2946742
• LogD (pH = 7.4): 1.2946738
• Log P: 1.2946742
• Molar Refractivity: 53.5815 cm^3
• Polarizability: 21.071817 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%