3-chloro-2-[2-(dimethylamino)ethoxy]aniline

• ChemBase ID: 19561
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: c1(c(N)cccc1Cl)OCCN(C)C
• Canonical SMILES: CN(CCOc1c(N)cccc1Cl)C
• InChI: InChI=1S/C10H15ClN2O/c1-13(2)6-7-14-10-8(11)4-3-5-9(10)12/h3-5H,6-7,12H2,1-2H3
• InChIKey: OTUJFXFCHUKLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[2-(dimethylamino)ethoxy]aniline
• IUPAC Traditional name: 3-chloro-2-[2-(dimethylamino)ethoxy]aniline
• Synonyms: N-[2-(2-Amino-6-chlorophenoxy)ethyl]-N,N-dimethylamine

Database IDs

• CAS Number: 946714-48-3
• MDL Number: MFCD08686779
• PubChem SID: 160982868
• PubChem CID: 26189142

CALCULATED PROPERTIES

• Molar Refractivity: 60.0455 cm^3
• Polarizability: 22.924606 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4472293
• LogD (pH = 7.4): 0.25132886
• Log P: 1.6093378

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false