3-[2-(dimethylamino)ethoxy]aniline

• ChemBase ID: 257444
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1c(N)cccc1OCCN(C)C
• Canonical SMILES: CN(CCOc1cccc(c1)N)C
• InChI: InChI=1S/C10H16N2O/c1-12(2)6-7-13-10-5-3-4-9(11)8-10/h3-5,8H,6-7,11H2,1-2H3
• InChIKey: BMBSJDSXSMKTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethoxy]aniline
• IUPAC Traditional name: 3-[2-(dimethylamino)ethoxy]aniline
• Synonyms: N-[2-(3-aminophenoxy)ethyl]-N,N-dimethylamine

Database IDs

• CAS Number: 181513-08-6
• MDL Number: MFCD09035169
• PubChem SID: 164313354
• PubChem CID: 16778205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.086559
• LogD (pH = 7.4): -0.3935274
• Log P: 1.0052931
• Molar Refractivity: 55.2407 cm^3
• Polarizability: 21.04352 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%