2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid

C15H13Cl2NO3 — CID 13409464

IUPAC2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid
SMILESCc1ccc(Oc2cc(Cl)c(Cl)cc2N)c(CC(=O)O)c1
InChIInChI=1S/C15H13Cl2NO3/c1-8-2-3-13(9(4-8)5-15(19)20)21-14-7-11(17)10(16)6-12(14)18/h2-4,6-7H,5,18H2,1H3,(H,19,20)
InChIKeyPMNMWTRQOFRSAJ-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.30
Rot. Bonds4

About 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid

2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid (PubChem CID 13409464) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid
PubChem CID13409464
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid
SMILESCc1ccc(Oc2cc(Cl)c(Cl)cc2N)c(CC(=O)O)c1
InChIInChI=1S/C15H13Cl2NO3/c1-8-2-3-13(9(4-8)5-15(19)20)21-14-7-11(17)10(16)6-12(14)18/h2-4,6-7H,5,18H2,1H3,(H,19,20)
InChIKeyPMNMWTRQOFRSAJ-UHFFFAOYSA-N
XLogP4.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-chloro-4-methylphenoxy)benzoic acid
CID 82795757
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
2-ethyl-1-(2-ethyl-4-methylphenoxy)-4-methylbenzene
CID 57313101
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
4,5-dichloro-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980220
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888
methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
CID 62674146
[2-(2-chlorophenoxy)-5-methylphenyl]methanamine
CID 107926487
4-amino-3-(2-chloro-4-methylphenoxy)-N-methylbenzamide
CID 63357199
1-(2-amino-4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 64915978
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
2-chloro-4-(2-chloro-4-methylphenoxy)-5-methylaniline
CID 115555326

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid?
The IUPAC name of 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid (CID 13409464) is 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid is Cc1ccc(Oc2cc(Cl)c(Cl)cc2N)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid?
The InChIKey is PMNMWTRQOFRSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-8-2-3-13(9(4-8)5-15(19)20)21-14-7-11(17)10(16)6-12(14)18/h2-4,6-7H,5,18H2,1H3,(H,19,20).
What are the key properties of 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid?
2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid has a molecular weight of 326.18 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid is sourced from PubChem (CID 13409464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).