(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propan-2-yl)amine

• ChemBase ID: 75364
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O1c2ccccc2OC(C1)CNC(C)C
• Canonical SMILES: CC(NCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C12H17NO2/c1-9(2)13-7-10-8-14-11-5-3-4-6-12(11)15-10/h3-6,9-10,13H,7-8H2,1-2H3
• InChIKey: YWVKUINDDXVDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propan-2-yl)amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(isopropyl)amine
• Synonyms: N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)propan-2-amine; 2,3-Dihydro-2-[(propan-2-ylamino)methyl]-1,4-benzodioxine

Database IDs

• CAS Number: 21398-64-1
• MDL Number: MFCD04038960
• PubChem SID: 162040282
• PubChem CID: 2794636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1974213
• LogD (pH = 7.4): -0.008419728
• Log P: 1.955125
• Molar Refractivity: 58.5774 cm^3
• Polarizability: 23.528175 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive