ethyl(furan-2-ylmethyl)amine

• ChemBase ID: 25272
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: c1(occc1)CNCC
• Canonical SMILES: CCNCc1ccco1
• InChI: InChI=1S/C7H11NO/c1-2-8-6-7-4-3-5-9-7/h3-5,8H,2,6H2,1H3
• InChIKey: CBVNYJPAGHUWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(furan-2-ylmethyl)amine
• IUPAC Traditional name: ethyl(furan-2-ylmethyl)amine
• Synonyms: Ethyl-furan-2-ylmethyl-amine hydrochloride; N-(2-Furylmethyl)ethanamine; N-(furan-2-ylmethyl)ethanamine

Database IDs

• CAS Number: 14496-33-4
• MDL Number: MFCD01725774; MFCD00069030
• PubChem SID: 160988579
• PubChem CID: 57507

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8239583
• LogD (pH = 7.4): -0.13735229
• Log P: 0.9486492
• Molar Refractivity: 36.4455 cm^3
• Polarizability: 14.237624 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.212

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl