2,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-amine

• ChemBase ID: 258768
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c12c(oc(c1)C)CC(CC2N)(C)C
• Canonical SMILES: Cc1cc2c(o1)CC(CC2N)(C)C
• InChI: InChI=1S/C11H17NO/c1-7-4-8-9(12)5-11(2,3)6-10(8)13-7/h4,9H,5-6,12H2,1-3H3
• InChIKey: RELXSYKVCJJEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-amine
• IUPAC Traditional name: 2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine
• Synonyms: 2,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-amine

Database IDs

• MDL Number: MFCD09936557
• PubChem SID: 164314678
• PubChem CID: 24697785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1773169
• LogD (pH = 7.4): -0.044822626
• Log P: 1.7787739
• Molar Refractivity: 53.4315 cm^3
• Polarizability: 20.723183 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%