5-chloro-2-[3-(dimethylamino)phenoxy]aniline

• ChemBase ID: 19679
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: c1(c(cc(cc1)Cl)N)Oc1cc(N(C)C)ccc1
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1cccc(c1)N(C)C
• InChI: InChI=1S/C14H15ClN2O/c1-17(2)11-4-3-5-12(9-11)18-14-7-6-10(15)8-13(14)16/h3-9H,16H2,1-2H3
• InChIKey: BOVHGUOBSFDJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[3-(dimethylamino)phenoxy]aniline
• IUPAC Traditional name: 5-chloro-2-[3-(dimethylamino)phenoxy]aniline
• Synonyms: N-[3-(2-Amino-4-chlorophenoxy)phenyl]-N,N-dimethylamine

Database IDs

• MDL Number: MFCD08686787
• PubChem SID: 160982986
• PubChem CID: 19624536

CALCULATED PROPERTIES

• Acid pKa: 19.755766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3493626
• LogD (pH = 7.4): 3.3566024
• Log P: 3.3566957
• Molar Refractivity: 76.2326 cm^3
• Polarizability: 28.475433 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false