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

• ChemBase ID: 125333
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: COc1cc(CCN)c(OC)cc1C#C
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)C#C
• InChI: InChI=1S/C12H15NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h1,7-8H,5-6,13H2,2-3H3
• InChIKey: MLJHHYIJBZVUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethynyl-2,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2C-YN
• Synonyms: 2C-YN

Database IDs

• CAS Number: 752982-24-4
• PubChem SID: 162219683
• PubChem CID: 12063400
• Chemspider ID: 26234934
• Wikipedia Title: 2C-YN

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7815979
• LogD (pH = 7.4): -1.0083895
• Log P: 1.2231683
• Molar Refractivity: 57.3851 cm^3
• Polarizability: 23.070778 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true