N-(adamantan-1-ylmethyl)-2-chloroacetamide

• ChemBase ID: 233491
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: C12(CC3CC(C1)CC(C2)C3)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20ClNO/c14-7-12(16)15-8-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2,(H,15,16)
• InChIKey: DFXOTENDXREYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-ylmethyl)-2-chloroacetamide
• IUPAC Traditional name: N-(adamantan-1-ylmethyl)-2-chloroacetamide
• Synonyms: N-(1-adamantylmethyl)-2-chloroacetamide

Database IDs

• CAS Number: 81099-48-1
• MDL Number: MFCD01837495
• PubChem SID: 164289401
• PubChem CID: 2393642

CALCULATED PROPERTIES

• Acid pKa: 13.5089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1566212
• LogD (pH = 7.4): 2.1566207
• Log P: 2.1566212
• Molar Refractivity: 64.3003 cm^3
• Polarizability: 25.528566 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%