(2,2-dimethyl-2H-1,3-benzodioxol-5-yl)methanamine

• ChemBase ID: 240916
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C1(Oc2c(O1)ccc(c2)CN)(C)C
• Canonical SMILES: NCc1ccc2c(c1)OC(O2)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h3-5H,6,11H2,1-2H3
• InChIKey: AZFZYNWXGOTZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-2H-1,3-benzodioxol-5-yl)methanamine
• IUPAC Traditional name: (2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine
• Synonyms: (2,2-dimethyl-2H-1,3-benzodioxol-5-yl)methanamine

Database IDs

• MDL Number: MFCD20726280
• PubChem SID: 164296826
• PubChem CID: 68878122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7769647
• LogD (pH = 7.4): -0.7582072
• Log P: 1.1998433
• Molar Refractivity: 50.1624 cm^3
• Polarizability: 19.83553 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%