2,2-dimethyl-2,3-dihydro-1-benzofuran-5-amine

• ChemBase ID: 237917
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: O1c2c(CC1(C)C)cc(N)cc2
• Canonical SMILES: Nc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C10H13NO/c1-10(2)6-7-5-8(11)3-4-9(7)12-10/h3-5H,6,11H2,1-2H3
• InChIKey: LWDIQKVNWBXIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-5-amine
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran-5-amine
• Synonyms: 2,2-dimethyl-2,3-dihydro-1-benzofuran-5-amine

Database IDs

• MDL Number: MFCD16708763
• PubChem SID: 164293827
• PubChem CID: 596021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.554715
• LogD (pH = 7.4): 1.7210891
• Log P: 1.7236888
• Molar Refractivity: 49.5882 cm^3
• Polarizability: 18.703302 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%