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

• ChemBase ID: 803011
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(N)C1COc2c1cc(cc2)OC
• Canonical SMILES: NCC1COc2c1cc(OC)cc2
• InChI: InChI=1S/C10H13NO2/c1-12-8-2-3-10-9(4-8)7(5-11)6-13-10/h2-4,7H,5-6,11H2,1H3
• InChIKey: ONLSKWKDGAGUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-2,3-dihydro-1-benzofuran-3-yl)methanamine
• IUPAC Traditional name: (5-methoxy-2,3-dihydro-1-benzofuran-3-yl)methanamine
• Synonyms: (5-METHOXY-2,3-DIHYDRO-1-BENZOFURAN-3-YL)METHANAMINE

Database IDs

• CAS Number: 118610-61-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4198468
• LogD (pH = 7.4): -1.4264787
• Log P: 0.5607609
• Molar Refractivity: 50.253 cm^3
• Polarizability: 19.761114 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%