4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid

C16H15Cl2NO2 — CID 43736066

IUPAC4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H15Cl2NO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-8-12(17)4-5-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeyCRXPUBPTCBZHOB-UHFFFAOYSA-N
MW324.21 g/mol
LogP5.17
Rot. Bonds4

About 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid

4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid (PubChem CID 43736066) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid
PubChem CID43736066
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H15Cl2NO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-8-12(17)4-5-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeyCRXPUBPTCBZHOB-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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid (CID 43736066) is 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(C)c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid?
The InChIKey is CRXPUBPTCBZHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-8-12(17)4-5-14(13)18/h3-8,10,19H,1-2H3,(H,20,21).
What are the key properties of 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid?
4-[1-(2,5-dichlorophenyl)ethylamino]-3-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 4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43736066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).