[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl](methyl)amine

• ChemBase ID: 92594
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: O1c2c(cccc2CNC)CC1(C)C
• Canonical SMILES: CNCc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C12H17NO/c1-12(2)7-9-5-4-6-10(8-13-3)11(9)14-12/h4-6,13H,7-8H2,1-3H3
• InChIKey: ZXAQWZXMLFUWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl](methyl)amine
• IUPAC Traditional name: [(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl](methyl)amine
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-methylamine; N-[(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-methylamine 95%

Database IDs

• CAS Number: 868755-46-8
• MDL Number: MFCD08435850
• PubChem SID: 162079292
• PubChem CID: 18525714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96050745
• LogD (pH = 7.4): 0.45324397
• Log P: 2.1109636
• Molar Refractivity: 58.1358 cm^3
• Polarizability: 22.78461 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%