N-(4-chlorophenyl)-2,2-dimethyloxan-4-amine

• ChemBase ID: 122496
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C1(OCCC(Nc2ccc(Cl)cc2)C1)(C)C
• Canonical SMILES: Clc1ccc(cc1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C13H18ClNO/c1-13(2)9-12(7-8-16-13)15-11-5-3-10(14)4-6-11/h3-6,12,15H,7-9H2,1-2H3
• InChIKey: UWKHIRCNTHXSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2,2-dimethyloxan-4-amine
• IUPAC Traditional name: N-(4-chlorophenyl)-2,2-dimethyloxan-4-amine
• Synonyms: N-(4-chlorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-amine

Database IDs

• PubChem SID: 162216849
• PubChem CID: 16394966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.656545
• LogD (pH = 7.4): 2.7077131
• Log P: 2.7084064
• Molar Refractivity: 68.5891 cm^3
• Polarizability: 26.171255 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true