methyl[1-(6-methyl-2H-1,3-benzodioxol-5-yl)propan-2-yl]amine

• ChemBase ID: 128166
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(cc2c(cc1CC(C)NC)OCO2)C
• Canonical SMILES: Cc1cc2OCOc2cc1CC(NC)C
• InChI: InChI=1S/C12H17NO2/c1-8-4-11-12(15-7-14-11)6-10(8)5-9(2)13-3/h4,6,9,13H,5,7H2,1-3H3
• InChIKey: CRQPDNIUPWXPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(6-methyl-2H-1,3-benzodioxol-5-yl)propan-2-yl]amine
• IUPAC Traditional name: madam-6
• Synonyms: MADAM-6

Database IDs

• CAS Number: 207740-46-3
• PubChem SID: 162222480
• PubChem CID: 44719578
• Chemspider ID: 21106340
• Wikipedia Title: MADAM-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8517011
• LogD (pH = 7.4): -0.25216818
• Log P: 2.3734858
• Molar Refractivity: 59.2879 cm^3
• Polarizability: 23.367607 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true