{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanamine

• ChemBase ID: 45298
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: c1(oc(cc1)C)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C12H20N2O/c1-10-2-3-12(15-10)9-14-6-4-11(8-13)5-7-14/h2-3,11H,4-9,13H2,1H3
• InChIKey: OBJSAEJPLYPHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanamine
• Synonyms: ({1-[(5-Methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

Database IDs

• CAS Number: 1185320-32-4
• MDL Number: MFCD12195858
• PubChem SID: 162050061
• PubChem CID: 44236856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.3011007
• LogD (pH = 7.4): -3.234688
• Log P: 0.8462291
• Molar Refractivity: 62.3411 cm^3
• Polarizability: 24.17163 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false