5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline

C13H10BrCl2NO — CID 114048399

IUPAC5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline
SMILESCc1cc(Oc2ccc(Cl)c(Cl)c2)c(Br)cc1N
InChIInChI=1S/C13H10BrCl2NO/c1-7-4-13(9(14)6-12(7)17)18-8-2-3-10(15)11(16)5-8/h2-6H,17H2,1H3
InChIKeyJBDFOXAQPNCPRU-UHFFFAOYSA-N
MW347.04 g/mol
LogP5.44
Rot. Bonds2

About 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline

5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline (PubChem CID 114048399) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline
PubChem CID114048399
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline
SMILESCc1cc(Oc2ccc(Cl)c(Cl)c2)c(Br)cc1N
InChIInChI=1S/C13H10BrCl2NO/c1-7-4-13(9(14)6-12(7)17)18-8-2-3-10(15)11(16)5-8/h2-6H,17H2,1H3
InChIKeyJBDFOXAQPNCPRU-UHFFFAOYSA-N
XLogP5.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.04
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline
CID 155095425
4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 116736446
4-(2,5-dichlorophenoxy)-2-methylaniline
CID 43436377
4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile
CID 114417482
3-bromo-4-(3,4-dichlorophenoxy)benzenecarboximidamide
CID 82799447
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
CID 1491144
4-(3,4-dichlorophenoxy)-2-propan-2-yloxyaniline
CID 83002626
ethyl 4-amino-3-(3,4-dichlorophenoxy)benzoate
CID 82775766
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922
2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 26189668
2-amino-5-(3,4-dichlorophenoxy)benzoic acid
CID 61000632
4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518735

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline?
The IUPAC name of 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline (CID 114048399) is 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline.
What is the SMILES notation for 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline?
The canonical SMILES for 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline is Cc1cc(Oc2ccc(Cl)c(Cl)c2)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline?
The InChIKey is JBDFOXAQPNCPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO/c1-7-4-13(9(14)6-12(7)17)18-8-2-3-10(15)11(16)5-8/h2-6H,17H2,1H3.
What are the key properties of 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline?
5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline has a molecular weight of 347.04 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline is sourced from PubChem (CID 114048399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).