4-[2-(dimethylamino)ethoxy]-3-methylaniline

• ChemBase ID: 20329
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1(c(ccc(c1)N)OCCN(C)C)C
• Canonical SMILES: CN(CCOc1ccc(cc1C)N)C
• InChI: InChI=1S/C11H18N2O/c1-9-8-10(12)4-5-11(9)14-7-6-13(2)3/h4-5,8H,6-7,12H2,1-3H3
• InChIKey: RQZUMYLTTXQIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686814
• PubChem SID: 160983636
• PubChem CID: 26189995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.822924
• LogD (pH = 7.4): 0.029748352
• Log P: 1.5187145
• Molar Refractivity: 60.2819 cm^3
• Polarizability: 22.80929 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false