2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid

C17H18ClNO3 — CID 18802514

IUPAC2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCOc2ccc(Cl)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C17H18ClNO3/c1-11-3-6-16(14(9-11)17(20)21)19-7-8-22-13-4-5-15(18)12(2)10-13/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,21)
InChIKeyHWXPZBNYSJYXSP-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid

2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid (PubChem CID 18802514) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
PubChem CID18802514
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCOc2ccc(Cl)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C17H18ClNO3/c1-11-3-6-16(14(9-11)17(20)21)19-7-8-22-13-4-5-15(18)12(2)10-13/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,21)
InChIKeyHWXPZBNYSJYXSP-UHFFFAOYSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.15
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]-5-methylbenzoic acid
CID 18802511
2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802518
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-(4-chloro-3-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625035
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796627
4-(4-chloro-3-methylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19191212
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 63086974
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid (CID 18802514) is 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid is Cc1ccc(NCCOc2ccc(Cl)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid?
The InChIKey is HWXPZBNYSJYXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-11-3-6-16(14(9-11)17(20)21)19-7-8-22-13-4-5-15(18)12(2)10-13/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid?
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid has a molecular weight of 319.79 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid is sourced from PubChem (CID 18802514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).