2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid

C16H15Cl2NO3 — CID 18803400

IUPAC2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C16H15Cl2NO3/c1-10-4-2-5-11(16(20)21)15(10)19-8-9-22-13-7-3-6-12(17)14(13)18/h2-7,19H,8-9H2,1H3,(H,20,21)
InChIKeySLVYTOQSMPTKRV-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.49
Rot. Bonds6

About 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid

2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid (PubChem CID 18803400) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid
PubChem CID18803400
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C16H15Cl2NO3/c1-10-4-2-5-11(16(20)21)15(10)19-8-9-22-13-7-3-6-12(17)14(13)18/h2-7,19H,8-9H2,1H3,(H,20,21)
InChIKeySLVYTOQSMPTKRV-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

3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
CID 18803680
methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate
CID 18803458
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
2-[2-(2-chloroanilino)ethoxy]benzoic acid
CID 103234531
2-[2-(2,3-dichlorophenoxy)ethylamino]acetic acid
CID 94694082
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
methyl 3-chloro-2-[4-(2-methylphenoxy)butylamino]benzoate
CID 18803769
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18803970
3-[(2,3-dichlorophenoxy)methyl]-2-hydroxy-5-methylbenzoic acid
CID 10404151

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid (CID 18803400) is 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NCCOc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid?
The InChIKey is SLVYTOQSMPTKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-10-4-2-5-11(16(20)21)15(10)19-8-9-22-13-7-3-6-12(17)14(13)18/h2-7,19H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid?
2-[2-(2,3-dichlorophenoxy)ethylamino]-3-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-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid is sourced from PubChem (CID 18803400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).