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

• ChemBase ID: 18376
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: O1c2c(CC1C)cc(cc2)CN
• Canonical SMILES: NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C10H13NO/c1-7-4-9-5-8(6-11)2-3-10(9)12-7/h2-3,5,7H,4,6,11H2,1H3
• InChIKey: HRICJDUBSORGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
• IUPAC Traditional name: (2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
• Synonyms: C-(2-Methyl-2,3-dihydro-benzofuran-5-yl)-methylamine; 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine

Database IDs

• CAS Number: 55746-19-5
• MDL Number: MFCD08056106
• PubChem SID: 160981683
• PubChem CID: 6485437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5924984
• LogD (pH = 7.4): -0.6730455
• Log P: 1.3978065
• Molar Refractivity: 48.723 cm^3
• Polarizability: 19.09357 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false