2-(2,4,5-trimethoxyphenyl)ethan-1-amine

• ChemBase ID: 125318
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: O(c1cc(c(OC)cc1OC)CCN)C
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C11H17NO3/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3
• InChIKey: GKATTZLSNLYADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,4,5-trimethoxyphenyl)ethanamine
• Synonyms: 2C-O

Database IDs

• CAS Number: 15394-83-9
• PubChem SID: 162219668
• PubChem CID: 151954
• CHEMBL: 354924
• Chemspider ID: 133931
• Wikipedia Title: 2C-O

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0907953
• LogD (pH = 7.4): -1.3261489
• Log P: 0.91466165
• Molar Refractivity: 58.676 cm^3
• Polarizability: 23.01459 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187–188 °C