2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid

C15H12BrCl2NO3 — CID 18803945

IUPAC2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1NCCOc1ccc(Br)cc1
InChIInChI=1S/C15H12BrCl2NO3/c16-9-1-3-11(4-2-9)22-6-5-19-14-12(15(20)21)7-10(17)8-13(14)18/h1-4,7-8,19H,5-6H2,(H,20,21)
InChIKeyUCVKAVDANAQNSS-UHFFFAOYSA-N
MW405.08 g/mol
LogP4.95
Rot. Bonds6

About 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid

2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid (PubChem CID 18803945) has the molecular formula C15H12BrCl2NO3 and a molecular weight of 405.08 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
PubChem CID18803945
Molecular FormulaC15H12BrCl2NO3
Molecular Weight405.08 g/mol
Exact Mass402.94
IUPAC Name2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1NCCOc1ccc(Br)cc1
InChIInChI=1S/C15H12BrCl2NO3/c16-9-1-3-11(4-2-9)22-6-5-19-14-12(15(20)21)7-10(17)8-13(14)18/h1-4,7-8,19H,5-6H2,(H,20,21)
InChIKeyUCVKAVDANAQNSS-UHFFFAOYSA-N
XLogP4.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.08
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
CID 18803961
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid
CID 18803973
4-bromo-2,6-dichloro-N-(2-phenoxyethyl)aniline
CID 63487856
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18803970
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline
CID 107365021
2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
CID 69402341
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 107077092
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
2-bromo-6-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 107611223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid (CID 18803945) is 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1NCCOc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid?
The InChIKey is UCVKAVDANAQNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO3/c16-9-1-3-11(4-2-9)22-6-5-19-14-12(15(20)21)7-10(17)8-13(14)18/h1-4,7-8,19H,5-6H2,(H,20,21).
What are the key properties of 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid?
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid has a molecular weight of 405.08 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 18803945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).