N-(furan-2-ylmethyl)-2,2-dimethyloxan-4-amine

• ChemBase ID: 16480
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C1(CC(OCC1)(C)C)NCc1ccco1
• Canonical SMILES: CC1(C)OCCC(C1)NCc1ccco1
• InChI: InChI=1S/C12H19NO2/c1-12(2)8-10(5-7-15-12)13-9-11-4-3-6-14-11/h3-4,6,10,13H,5,7-9H2,1-2H3
• InChIKey: XRTVEWAIEMXKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2,2-dimethyloxan-4-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2,2-dimethyloxan-4-amine
• Synonyms: N-(furan-2-ylmethyl)-2,2-dimethyltetrahydro-2H-pyran-4-amine; (2,2-Dimethyl-tetrahydro-pyran-4-yl)-furan-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD00698940
• PubChem SID: 160979787
• PubChem CID: 2863086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6511376
• LogD (pH = 7.4): -0.03366213
• Log P: 1.250179
• Molar Refractivity: 59.2294 cm^3
• Polarizability: 23.40945 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false