4-[3-(dimethylamino)propoxy]aniline dihydrochloride

• ChemBase ID: 20110
• Molecular Formular: C11H20Cl2N2O
• Molecular Mass: 267.1953
• Monoisotopic Mass: 266.09526863
• SMILES: c1(N)ccc(cc1)OCCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCOc1ccc(cc1)N)C.Cl.Cl
• InChI: InChI=1S/C11H18N2O.2ClH/c1-13(2)8-3-9-14-11-6-4-10(12)5-7-11;;/h4-7H,3,8-9,12H2,1-2H3;2*1H
• InChIKey: KUOBNXIUYDCXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]aniline dihydrochloride
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]aniline dihydrochloride
• Synonyms: 4-[3-(Dimethylamino)propoxy]aniline dihydrochloride

Database IDs

• MDL Number: MFCD12026492
• PubChem SID: 160983417
• PubChem CID: 46735574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3680565
• LogD (pH = 7.4): -0.7895212
• Log P: 1.0652529
• Molar Refractivity: 60.1061 cm^3
• Polarizability: 22.88724 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