(1S)-1-(2,5-diethoxyphenyl)ethan-1-amine

• ChemBase ID: 280760
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)OCC)OCC)[C@@H](N)C
• Canonical SMILES: CCOc1ccc(c(c1)[C@@H](N)C)OCC
• InChI: InChI=1S/C12H19NO2/c1-4-14-10-6-7-12(15-5-2)11(8-10)9(3)13/h6-9H,4-5,13H2,1-3H3/t9-/m0/s1
• InChIKey: GAPJNNBBZOWNHM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,5-diethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2,5-diethoxyphenyl)ethanamine
• Synonyms: (1S)-1-(2,5-diethoxyphenyl)ethanamine

Database IDs

• MDL Number: MFCD09830272
• PubChem SID: 180666291
• PubChem CID: 40465608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0172518
• LogD (pH = 7.4): 0.2158428
• Log P: 1.9138627
• Molar Refractivity: 61.3738 cm^3
• Polarizability: 24.253298 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.469

Product Information

• Purity: 95%