2-ethyl-3-methyl-1-benzofuran-5-amine

• ChemBase ID: 34448
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c12ccc(cc1c(c(o2)CC)C)N
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2)N
• InChI: InChI=1S/C11H13NO/c1-3-10-7(2)9-6-8(12)4-5-11(9)13-10/h4-6H,3,12H2,1-2H3
• InChIKey: RJLMPRDYQYURGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-methyl-1-benzofuran-5-amine
• IUPAC Traditional name: 2-ethyl-3-methyl-1-benzofuran-5-amine
• Synonyms: 2-Ethyl-3-methyl-1-benzofuran-5-amine; (2-ethyl-3-methyl-1-benzofuran-5-yl)amine

Database IDs

• MDL Number: MFCD10686621
• PubChem SID: 160997755
• PubChem CID: 25219478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5342112
• LogD (pH = 7.4): 2.5388885
• Log P: 2.5389483
• Molar Refractivity: 54.3144 cm^3
• Polarizability: 21.244484 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false