4-[3-(dimethylamino)propoxy]-2-methylaniline dihydrochloride

• ChemBase ID: 20496
• Molecular Formular: C12H22Cl2N2O
• Molecular Mass: 281.22188
• Monoisotopic Mass: 280.11091869
• SMILES: c1(c(ccc(c1)OCCCN(C)C)N)C.Cl.Cl
• Canonical SMILES: CN(CCCOc1ccc(c(c1)C)N)C.Cl.Cl
• InChI: InChI=1S/C12H20N2O.2ClH/c1-10-9-11(5-6-12(10)13)15-8-4-7-14(2)3;;/h5-6,9H,4,7-8,13H2,1-3H3;2*1H
• InChIKey: MOSRORZMVQDTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]-2-methylaniline dihydrochloride
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]-2-methylaniline dihydrochloride
• Synonyms: N-[3-(4-Amino-3-methylphenoxy)propyl]-N,N-dimethylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997056
• PubChem SID: 160983803
• PubChem CID: 46735602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.827325
• LogD (pH = 7.4): -0.27565697
• Log P: 1.5786742
• Molar Refractivity: 65.1473 cm^3
• Polarizability: 24.65352 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false