N-benzyl-2,2-dimethyloxan-4-amine

• ChemBase ID: 118935
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1(OCCC(C1)NCc1ccccc1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)NCc1ccccc1
• InChI: InChI=1S/C14H21NO/c1-14(2)10-13(8-9-16-14)15-11-12-6-4-3-5-7-12/h3-7,13,15H,8-11H2,1-2H3
• InChIKey: MSWLMOCCTHCSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107507
• PubChem CID: 2871810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0216899
• LogD (pH = 7.4): -0.22339445
• Log P: 2.1899323
• Molar Refractivity: 66.8385 cm^3
• Polarizability: 26.5763 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true