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

• ChemBase ID: 20337
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: c1(c(ccc(c1)N)OCCCN(C)C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1C)N)C
• InChI: InChI=1S/C12H20N2O/c1-10-9-11(13)5-6-12(10)15-8-4-7-14(2)3/h5-6,9H,4,7-8,13H2,1-3H3
• InChIKey: QGUJSRWOGIUJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686830
• PubChem SID: 160983644
• PubChem CID: 26190007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9328874
• LogD (pH = 7.4): -0.27753416
• Log P: 1.5786742
• Molar Refractivity: 65.1473 cm^3
• Polarizability: 24.654331 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