1-(3,4-dipropoxyphenyl)ethan-1-amine

• ChemBase ID: 243123
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: c1c(ccc(c1OCCC)OCCC)C(N)C
• Canonical SMILES: CCCOc1cc(ccc1OCCC)C(N)C
• InChI: InChI=1S/C14H23NO2/c1-4-8-16-13-7-6-12(11(3)15)10-14(13)17-9-5-2/h6-7,10-11H,4-5,8-9,15H2,1-3H3
• InChIKey: LBRQOEWXHJCCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dipropoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4-dipropoxyphenyl)ethanamine
• Synonyms: 1-(3,4-dipropoxyphenyl)ethanamine

Database IDs

• MDL Number: MFCD06373949
• PubChem SID: 164299033
• PubChem CID: 4961694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04217615
• LogD (pH = 7.4): 0.7737816
• Log P: 2.9589074
• Molar Refractivity: 70.4218 cm^3
• Polarizability: 27.944405 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%