5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid

C17H17BrClNO3 — CID 18802988

IUPAC5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
SMILESCc1cc(OCCNc2ccc(Br)cc2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C17H17BrClNO3/c1-10-7-13(8-11(2)16(10)19)23-6-5-20-15-4-3-12(18)9-14(15)17(21)22/h3-4,7-9,20H,5-6H2,1-2H3,(H,21,22)
InChIKeyRQEWIMSEGOHZJK-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.91
Rot. Bonds6

About 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid

5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid (PubChem CID 18802988) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
PubChem CID18802988
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC Name5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
SMILESCc1cc(OCCNc2ccc(Br)cc2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C17H17BrClNO3/c1-10-7-13(8-11(2)16(10)19)23-6-5-20-15-4-3-12(18)9-14(15)17(21)22/h3-4,7-9,20H,5-6H2,1-2H3,(H,21,22)
InChIKeyRQEWIMSEGOHZJK-UHFFFAOYSA-N
XLogP4.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.91
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

methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
CID 18803235
5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid
CID 18802979
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
CID 18802996
1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
CID 112977212
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803047
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 54795888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid (CID 18802988) is 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid is Cc1cc(OCCNc2ccc(Br)cc2C(=O)O)cc(C)c1Cl.
What is the InChIKey of 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid?
The InChIKey is RQEWIMSEGOHZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c1-10-7-13(8-11(2)16(10)19)23-6-5-20-15-4-3-12(18)9-14(15)17(21)22/h3-4,7-9,20H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid?
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid has a molecular weight of 398.68 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid is sourced from PubChem (CID 18802988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).