(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanamine

• ChemBase ID: 253959
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12c(cc(c(c2)CN)OC)CC(O1)C
• Canonical SMILES: NCc1cc2OC(Cc2cc1OC)C
• InChI: InChI=1S/C11H15NO2/c1-7-3-8-4-10(13-2)9(6-12)5-11(8)14-7/h4-5,7H,3,6,12H2,1-2H3
• InChIKey: QHSSRAPMWRWMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanamine
• IUPAC Traditional name: (5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanamine
• Synonyms: (5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanamine

Database IDs

• MDL Number: MFCD01245878
• PubChem SID: 164309869
• PubChem CID: 3968905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6387533
• LogD (pH = 7.4): -0.26344788
• Log P: 1.2401352
• Molar Refractivity: 55.1862 cm^3
• Polarizability: 21.599745 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%