2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid

C16H15Cl2NO3 — CID 18802511

IUPAC2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCOc2cc(Cl)ccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C16H15Cl2NO3/c1-10-2-5-14(12(8-10)16(20)21)19-6-7-22-15-9-11(17)3-4-13(15)18/h2-5,8-9,19H,6-7H2,1H3,(H,20,21)
InChIKeyZRNDIMOEMGPZIF-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.49
Rot. Bonds6

About 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid

2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid (PubChem CID 18802511) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
PubChem CID18802511
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCOc2cc(Cl)ccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C16H15Cl2NO3/c1-10-2-5-14(12(8-10)16(20)21)19-6-7-22-15-9-11(17)3-4-13(15)18/h2-5,8-9,19H,6-7H2,1H3,(H,20,21)
InChIKeyZRNDIMOEMGPZIF-UHFFFAOYSA-N
XLogP4.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.49
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

2-[2-(2,5-dichlorophenoxy)ethylamino]benzoic acid
CID 18802325
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
CID 18802372
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802518
2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid
CID 103247399
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid (CID 18802511) is 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid is Cc1ccc(NCCOc2cc(Cl)ccc2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid?
The InChIKey is ZRNDIMOEMGPZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-10-2-5-14(12(8-10)16(20)21)19-6-7-22-15-9-11(17)3-4-13(15)18/h2-5,8-9,19H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid?
2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid has a molecular weight of 340.21 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid is sourced from PubChem (CID 18802511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).