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

• ChemBase ID: 92481
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: O1c2c(cccc2CN)CC1(C)C
• Canonical SMILES: NCc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3
• InChIKey: BQEPNISHAAOSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanamine
• IUPAC Traditional name: (2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
• Synonyms: (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine; (2,3-Dihydro-2,2-dimethyl-1-benzofuran-7-yl)methylamine; 7-(Aminomethyl)-2,3-dihydro-2,2-dimethylbenzofuran 97%

Database IDs

• CAS Number: 868755-44-6
• MDL Number: MFCD08271885
• PubChem SID: 162079179
• PubChem CID: 18525713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2224007
• LogD (pH = 7.4): 0.10135306
• Log P: 1.6783832
• Molar Refractivity: 53.3612 cm^3
• Polarizability: 20.938938 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-75°C/0.08mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%