2,2-dimethyl-N-(pyridin-3-ylmethyl)oxan-4-amine

• ChemBase ID: 119883
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: C1(OCCC(C1)NCc1cnccc1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)NCc1cccnc1
• InChI: InChI=1S/C13H20N2O/c1-13(2)8-12(5-7-16-13)15-10-11-4-3-6-14-9-11/h3-4,6,9,12,15H,5,7-8,10H2,1-2H3
• InChIKey: FZXRWWCKNPASAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(pyridin-3-ylmethyl)oxan-4-amine
• IUPAC Traditional name: 2,2-dimethyl-N-(pyridin-3-ylmethyl)oxan-4-amine
• Synonyms: 2,2-dimethyl-N-(pyridin-3-ylmethyl)tetrahydro-2H-pyran-4-amine

Database IDs

• PubChem SID: 162108017
• PubChem CID: 42648444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1968813
• LogD (pH = 7.4): -1.0714083
• Log P: 0.97226
• Molar Refractivity: 64.6816 cm^3
• Polarizability: 25.653318 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds