N-(furan-2-ylmethyl)-1-methylpiperidin-4-amine

• ChemBase ID: 13372
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1cc(oc1)CNC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NCc1ccco1
• InChI: InChI=1S/C11H18N2O/c1-13-6-4-10(5-7-13)12-9-11-3-2-8-14-11/h2-3,8,10,12H,4-7,9H2,1H3
• InChIKey: ZJRROMOOCRNAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-methylpiperidin-4-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-methylpiperidin-4-amine
• Synonyms: Furan-2-ylmethyl-(1-methyl-piperidin-4-yl)-amine; N-(2-furylmethyl)-1-methylpiperidin-4-amine

Database IDs

• MDL Number: MFCD01308172
• PubChem SID: 160976679
• PubChem CID: 777717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.790111
• LogD (pH = 7.4): -1.3475714
• Log P: 0.6186474
• Molar Refractivity: 57.148 cm^3
• Polarizability: 22.404991 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.744

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%