2-(2,5-dimethoxy-4-methylphenyl)ethan-1-amine

• ChemBase ID: 125311
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: O(c1cc(c(OC)cc1CCN)C)C
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)C
• InChI: InChI=1S/C11H17NO2/c1-8-6-11(14-3)9(4-5-12)7-10(8)13-2/h6-7H,4-5,12H2,1-3H3
• InChIKey: UNQQFDCVEMVQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxy-4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dimethoxy-4-methylphenyl)ethanamine
• Synonyms: 2,5-Dimethoxy-4-methyl-phenethylamine; 2C-D

Database IDs

• CAS Number: 24333-19-5
• PubChem SID: 162219661
• PubChem CID: 135740
• CHEMBL: 124049
• Chemspider ID: 119559
• Wikipedia Title: 2C-D

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4194912
• LogD (pH = 7.4): -0.65220356
• Log P: 1.5857543
• Molar Refractivity: 57.254 cm^3
• Polarizability: 22.259003 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-214 °C (hydrochloride)