3-(3,4-diethoxyphenyl)propan-1-amine

• ChemBase ID: 30971
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: c1(c(ccc(c1)CCCN)OCC)OCC
• Canonical SMILES: NCCCc1ccc(c(c1)OCC)OCC
• InChI: InChI=1S/C13H21NO2/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h7-8,10H,3-6,9,14H2,1-2H3
• InChIKey: WMIRKPVYZTYOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-diethoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(3,4-diethoxyphenyl)propan-1-amine
• Synonyms: 3-(3,4-diethoxyphenyl)-1-propanamine; 3-(3,4-Diethoxy-phenyl)-propylamine

Database IDs

• CAS Number: 878684-94-7
• MDL Number: MFCD07392617
• PubChem SID: 160994278
• PubChem CID: 6488897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.789472
• LogD (pH = 7.4): -0.26701462
• Log P: 2.2305174
• Molar Refractivity: 66.311 cm^3
• Polarizability: 26.025146 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false