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

• ChemBase ID: 23928
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: c1(occc1)CNC1CC(OCC1)(C)C.Cl
• Canonical SMILES: CC1(C)OCCC(C1)NCc1ccco1.Cl
• InChI: InChI=1S/C12H19NO2.ClH/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;1H
• InChIKey: ZPCCATDHZOSDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01654580
• PubChem SID: 160987235
• PubChem CID: 2863085

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