3,4-diethoxyaniline hydrochloride

• ChemBase ID: 231855
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1(cc(N)ccc1OCC)OCC.Cl
• Canonical SMILES: CCOc1cc(N)ccc1OCC.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-3-12-9-6-5-8(11)7-10(9)13-4-2;/h5-7H,3-4,11H2,1-2H3;1H
• InChIKey: TTYSYLOEQPQCGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethoxyaniline hydrochloride
• IUPAC Traditional name: 3,4-diethoxyaniline hydrochloride
• Synonyms: 3,4-diethoxyaniline hydrochloride

Database IDs

• CAS Number: 4956-84-7
• MDL Number: MFCD00186134
• PubChem SID: 164287765
• PubChem CID: 16241832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4784461
• LogD (pH = 7.4): 1.5417231
• Log P: 1.5425932
• Molar Refractivity: 53.182 cm^3
• Polarizability: 20.185286 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%
• Salt Data: HCl