N-(adamantan-1-yl)-2-chloropropanamide

• ChemBase ID: 233593
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: C12(NC(=O)C(Cl)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(C(=O)NC12CC3CC(C2)CC(C1)C3)Cl
• InChI: InChI=1S/C13H20ClNO/c1-8(14)12(16)15-13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,15,16)
• InChIKey: KRVLFNQJYFFTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-chloropropanamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-chloropropanamide
• Synonyms: N-1-adamantyl-2-chloropropanamide

Database IDs

• MDL Number: MFCD05262967
• PubChem SID: 164289503
• PubChem CID: 3781076

CALCULATED PROPERTIES

• Acid pKa: 13.241112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3909023
• LogD (pH = 7.4): 2.3909016
• Log P: 2.3909023
• Molar Refractivity: 64.2265 cm^3
• Polarizability: 25.529516 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%