tert-butyl(furan-2-ylmethyl)amine

• ChemBase ID: 35675
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: c1(occc1)CNC(C)(C)C
• Canonical SMILES: CC(NCc1ccco1)(C)C
• InChI: InChI=1S/C9H15NO/c1-9(2,3)10-7-8-5-4-6-11-8/h4-6,10H,7H2,1-3H3
• InChIKey: IJNBNJINCKLJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(furan-2-ylmethyl)amine
• IUPAC Traditional name: tert-butyl(furan-2-ylmethyl)amine
• Synonyms: N-(2-furylmethyl)-2-methyl-2-propanamine; N-(tert-Butyl)-N-(2-furylmethyl)amine

Database IDs

• CAS Number: 115881-56-6
• MDL Number: MFCD07410473
• PubChem SID: 160998982
• PubChem CID: 4722608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.233469
• LogD (pH = 7.4): 0.39917988
• Log P: 1.645801
• Molar Refractivity: 45.5025 cm^3
• Polarizability: 17.9249 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false