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

• ChemBase ID: 18998
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(OC(C2)C)ccc(c1)C(N)C
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(N)C
• InChI: InChI=1S/C11H15NO/c1-7-5-10-6-9(8(2)12)3-4-11(10)13-7/h3-4,6-8H,5,12H2,1-2H3
• InChIKey: CVNWHOLBLSNSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanamine
• Synonyms: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanamine; 1-(2-Methyl-2,3-dihydro-benzofuran-5-yl)-ethylamine

Database IDs

• CAS Number: 889939-90-6
• MDL Number: MFCD08445780
• PubChem SID: 160982305
• PubChem CID: 3479048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1928362
• LogD (pH = 7.4): -0.45088196
• Log P: 1.8143816
• Molar Refractivity: 53.1418 cm^3
• Polarizability: 20.938578 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