2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 251512
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: N(C(=O)CCl)(Cc1ccc(N(C)C)cc1)CC1OCCC1
• Canonical SMILES: ClCC(=O)N(Cc1ccc(cc1)N(C)C)CC1CCCO1
• InChI: InChI=1S/C16H23ClN2O2/c1-18(2)14-7-5-13(6-8-14)11-19(16(20)10-17)12-15-4-3-9-21-15/h5-8,15H,3-4,9-12H2,1-2H3
• InChIKey: LJBLKENLIXLKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-chloro-N-[4-(dimethylamino)benzyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD09702167
• PubChem SID: 164307422
• PubChem CID: 43408855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.11733
• LogD (pH = 7.4): 2.2042842
• Log P: 2.2055137
• Molar Refractivity: 86.3084 cm^3
• Polarizability: 32.88283 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.656

Product Information

• Purity: 95%