3-methyl-4-[2-(morpholin-4-yl)ethoxy]aniline dihydrochloride

• ChemBase ID: 20347
• Molecular Formular: C13H22Cl2N2O2
• Molecular Mass: 309.23198
• Monoisotopic Mass: 308.10583331
• SMILES: N1(CCOc2c(cc(N)cc2)C)CCOCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)C)OCCN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2O2.2ClH/c1-11-10-12(14)2-3-13(11)17-9-6-15-4-7-16-8-5-15;;/h2-3,10H,4-9,14H2,1H3;2*1H
• InChIKey: CANRTHGLZHBCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[2-(morpholin-4-yl)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 3-methyl-4-[2-(morpholin-4-yl)ethoxy]aniline dihydrochloride
• Synonyms: 3-Methyl-4-[2-(4-morpholinyl)ethoxy]phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD11845768
• PubChem SID: 160983654
• PubChem CID: 46735594

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.062788375
• LogD (pH = 7.4): 1.2161176
• Log P: 1.300214
• Molar Refractivity: 69.3564 cm^3
• Polarizability: 26.447332 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false