2-(furan-2-yl)-2-(piperidin-1-yl)ethan-1-amine

• ChemBase ID: 31099
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: N1(C(c2occc2)CN)CCCCC1
• Canonical SMILES: NCC(c1ccco1)N1CCCCC1
• InChI: InChI=1S/C11H18N2O/c12-9-10(11-5-4-8-14-11)13-6-2-1-3-7-13/h4-5,8,10H,1-3,6-7,9,12H2
• InChIKey: PZAFITNXUAYSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-(piperidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(furan-2-yl)-2-(piperidin-1-yl)ethanamine
• Synonyms: 2-(2-furyl)-2-piperidin-1-ylethanamine; 2-Furan-2-yl-2-piperidin-1-yl-ethylamine

Database IDs

• CAS Number: 110358-80-0
• MDL Number: MFCD06655011
• PubChem SID: 160994406
• PubChem CID: 3338092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7914786
• LogD (pH = 7.4): -0.51304567
• Log P: 1.0880386
• Molar Refractivity: 56.7536 cm^3
• Polarizability: 22.404451 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.499
• Hydrophobicity(logP): 1.577

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%