2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid

C16H15Cl2NO2 — CID 63528171

IUPAC2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(C)c2ccc(Cl)cc2Cl)c(C(=O)O)c1
InChIInChI=1S/C16H15Cl2NO2/c1-9-3-6-15(13(7-9)16(20)21)19-10(2)12-5-4-11(17)8-14(12)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeyRQYMJULDBARCOB-UHFFFAOYSA-N
MW324.21 g/mol
LogP5.17
Rot. Bonds4

About 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid

2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid (PubChem CID 63528171) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
PubChem CID63528171
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(C)c2ccc(Cl)cc2Cl)c(C(=O)O)c1
InChIInChI=1S/C16H15Cl2NO2/c1-9-3-6-15(13(7-9)16(20)21)19-10(2)12-5-4-11(17)8-14(12)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeyRQYMJULDBARCOB-UHFFFAOYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.21
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[1-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 114895419
3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid
CID 18467620
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylaniline
CID 82761651
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
2,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]aniline
CID 43105982
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 114895551
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63674541

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid (CID 63528171) is 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid is Cc1ccc(NC(C)c2ccc(Cl)cc2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid?
The InChIKey is RQYMJULDBARCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-9-3-6-15(13(7-9)16(20)21)19-10(2)12-5-4-11(17)8-14(12)18/h3-8,10,19H,1-2H3,(H,20,21).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid?
2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid has a molecular weight of 324.21 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid is sourced from PubChem (CID 63528171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).