3,4-dipropoxyaniline hydrochloride

• ChemBase ID: 231688
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: c1(cc(N)ccc1OCCC)OCCC.Cl
• Canonical SMILES: CCCOc1cc(N)ccc1OCCC.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-3-7-14-11-6-5-10(13)9-12(11)15-8-4-2;/h5-6,9H,3-4,7-8,13H2,1-2H3;1H
• InChIKey: WNXWXGACRXVYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88513-99-9
• MDL Number: MFCD08447163
• PubChem SID: 164287598
• PubChem CID: 43810390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5170393
• LogD (pH = 7.4): 2.586673
• Log P: 2.5876381
• Molar Refractivity: 62.23 cm^3
• Polarizability: 23.869572 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%
• Salt Data: HCl