N-(adamantan-1-ylmethyl)-2-chloro-N-methylacetamide

• ChemBase ID: 260604
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: C12(CN(C(=O)CCl)C)CC3CC(C1)CC(C3)C2
• Canonical SMILES: ClCC(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C14H22ClNO/c1-16(13(17)8-15)9-14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12H,2-9H2,1H3
• InChIKey: BQBSHCQXVRRLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-ylmethyl)-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-(adamantan-1-ylmethyl)-2-chloro-N-methylacetamide
• Synonyms: N-(adamantan-1-ylmethyl)-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD13154485
• PubChem SID: 164316514
• PubChem CID: 56828563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3802972
• LogD (pH = 7.4): 2.3802972
• Log P: 2.3802972
• Molar Refractivity: 69.197 cm^3
• Polarizability: 27.365093 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%