N-(adamantan-1-yl)-2-chloro-N-[(3-methoxyphenyl)methyl]acetamide

• ChemBase ID: 236678
• Molecular Formular: C20H26ClNO2
• Molecular Mass: 347.87894
• Monoisotopic Mass: 347.16520676
• SMILES: C12(N(C(=O)CCl)Cc3cc(OC)ccc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: ClCC(=O)N(C12CC3CC(C2)CC(C1)C3)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H26ClNO2/c1-24-18-4-2-3-14(8-18)13-22(19(23)12-21)20-9-15-5-16(10-20)7-17(6-15)11-20/h2-4,8,15-17H,5-7,9-13H2,1H3
• InChIKey: CLZPYDATKHVKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
• Synonyms: N-1-adamantyl-2-chloro-N-(3-methoxybenzyl)acetamide

Database IDs

• MDL Number: MFCD06345764
• PubChem SID: 164292588
• PubChem CID: 3760805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6126158
• LogD (pH = 7.4): 3.6126158
• Log P: 3.6126158
• Molar Refractivity: 95.7051 cm^3
• Polarizability: 37.62548 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.157

Product Information

• Purity: 95%