(4-iodo-2,5-dimethoxyphenyl)methanamine

• ChemBase ID: 800959
• Molecular Formular: C9H12INO2
• Molecular Mass: 293.10155
• Monoisotopic Mass: 292.99127663
• SMILES: NCc1c(cc(c(c1)OC)I)OC
• Canonical SMILES: NCc1cc(OC)c(cc1OC)I
• InChI: InChI=1S/C9H12INO2/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-4H,5,11H2,1-2H3
• InChIKey: JHNPVVJFALMYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-iodo-2,5-dimethoxyphenyl)methanamine
• IUPAC Traditional name: (4-iodo-2,5-dimethoxyphenyl)methanamine
• Synonyms: 4-Iodo-2,5-dimethoxy-benzylamine

Database IDs

• CAS Number: 886362-66-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1457244
• LogD (pH = 7.4): 0.27042088
• Log P: 1.7126162
• Molar Refractivity: 60.8203 cm^3
• Polarizability: 23.905941 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%