1-(3,4-diethoxyphenyl)-2-methylpropan-1-amine

• ChemBase ID: 250885
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: c1(cc(c(cc1)OCC)OCC)C(N)C(C)C
• Canonical SMILES: CCOc1cc(ccc1OCC)C(C(C)C)N
• InChI: InChI=1S/C14H23NO2/c1-5-16-12-8-7-11(14(15)10(3)4)9-13(12)17-6-2/h7-10,14H,5-6,15H2,1-4H3
• InChIKey: SLDDUIBPQBTDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxyphenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 1-(3,4-diethoxyphenyl)-2-methylpropan-1-amine
• Synonyms: 1-(3,4-diethoxyphenyl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD07692322
• PubChem SID: 164306795
• PubChem CID: 16226823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20591456
• LogD (pH = 7.4): 0.53531355
• Log P: 2.801358
• Molar Refractivity: 70.3694 cm^3
• Polarizability: 27.944353 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.047

Product Information

• Purity: 95%