(2R)-1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine

• ChemBase ID: 125928
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: O(c1cc(c(OC)cc1C[C@H](N)CC)C)C
• Canonical SMILES: CC[C@H](Cc1cc(OC)c(cc1OC)C)N
• InChI: InChI=1S/C13H21NO2/c1-5-11(14)7-10-8-12(15-3)9(2)6-13(10)16-4/h6,8,11H,5,7,14H2,1-4H3/t11-/m1/s1
• InChIKey: MLYCFWZIAJAIGW-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine
• IUPAC Traditional name: ariadne (psychedelic)
• Synonyms: 4-Methyl-2,5-dimethoxy-alpha-ethylphenethylamine; 4-Methyl-2,5-dimethoxybutanamine; Ariadne (psychedelic)

Database IDs

• CAS Number: 52842-59-8
• PubChem SID: 162220271
• PubChem CID: 169886; 3037161
• Chemspider ID: 148565
• Wikipedia Title: Ariadne_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49266943
• LogD (pH = 7.4): 0.0824269
• Log P: 2.5248518
• Molar Refractivity: 66.1968 cm^3
• Polarizability: 25.946024 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true