2-(4-iodo-2,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 125315
• Molecular Formular: C10H14INO2
• Molecular Mass: 307.12813
• Monoisotopic Mass: 307.00692669
• SMILES: Ic1cc(OC)c(cc1OC)CCN
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)I
• InChI: InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
• InChIKey: PQHQBRJAAZQXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodo-2,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-iodo-2,5-dimethoxyphenyl)ethanamine
• Synonyms: 2C-I

Database IDs

• CAS Number: 69587-11-7
• PubChem SID: 162219665
• PubChem CID: 10267191
• CHEMBL: 338297
• Chemspider ID: 8442670
• Wikipedia Title: 2C-I

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0018094
• LogD (pH = 7.4): -0.20853074
• Log P: 2.0012774
• Molar Refractivity: 65.5753 cm^3
• Polarizability: 25.649012 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 °C