[1-(furan-2-ylmethyl)piperidin-3-yl]methanamine

• ChemBase ID: 45299
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: N1(Cc2occc2)CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C11H18N2O/c12-7-10-3-1-5-13(8-10)9-11-4-2-6-14-11/h2,4,6,10H,1,3,5,7-9,12H2
• InChIKey: NRNLTSHXEJITJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(furan-2-ylmethyl)piperidin-3-yl]methanamine
• IUPAC Traditional name: [1-(furan-2-ylmethyl)piperidin-3-yl]methanamine
• Synonyms: 1-[1-(2-Furylmethyl)-3-piperidinyl]methanamine

Database IDs

• CAS Number: 725212-65-7
• MDL Number: MFCD12195859
• PubChem SID: 162050062
• PubChem CID: 11344573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.7034006
• LogD (pH = 7.4): -2.5308266
• Log P: 0.6882245
• Molar Refractivity: 57.0926 cm^3
• Polarizability: 22.404966 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