2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)ethan-1-amine

• ChemBase ID: 245046
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c12OC(Cc1cccc2CCN)(C)C
• Canonical SMILES: NCCc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C12H17NO/c1-12(2)8-10-5-3-4-9(6-7-13)11(10)14-12/h3-5H,6-8,13H2,1-2H3
• InChIKey: VUCTXUPEOREGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethanamine
• Synonyms: 2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD08449369
• PubChem SID: 164300956
• PubChem CID: 55254017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0382504
• LogD (pH = 7.4): -0.27157858
• Log P: 1.9670444
• Molar Refractivity: 58.1162 cm^3
• Polarizability: 22.709007 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%