5-(2-acetamidopropylamino)-2-chlorobenzoic acid

C12H15ClN2O3 — CID 166433990

IUPAC5-(2-acetamidopropylamino)-2-chlorobenzoic acid
SMILESCC(=O)NC(C)CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O3/c1-7(15-8(2)16)6-14-9-3-4-11(13)10(5-9)12(17)18/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySGWWUPWNORREQX-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.97
Rot. Bonds5

About 5-(2-acetamidopropylamino)-2-chlorobenzoic acid

5-(2-acetamidopropylamino)-2-chlorobenzoic acid (PubChem CID 166433990) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 5-(2-acetamidopropylamino)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(2-acetamidopropylamino)-2-chlorobenzoic acid
PubChem CID166433990
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name5-(2-acetamidopropylamino)-2-chlorobenzoic acid
SMILESCC(=O)NC(C)CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O3/c1-7(15-8(2)16)6-14-9-3-4-11(13)10(5-9)12(17)18/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySGWWUPWNORREQX-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidopropylamino)-2-chlorobenzoic acid?
The IUPAC name of 5-(2-acetamidopropylamino)-2-chlorobenzoic acid (CID 166433990) is 5-(2-acetamidopropylamino)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(2-acetamidopropylamino)-2-chlorobenzoic acid?
The canonical SMILES for 5-(2-acetamidopropylamino)-2-chlorobenzoic acid is CC(=O)NC(C)CNc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(2-acetamidopropylamino)-2-chlorobenzoic acid?
The InChIKey is SGWWUPWNORREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(15-8(2)16)6-14-9-3-4-11(13)10(5-9)12(17)18/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-acetamidopropylamino)-2-chlorobenzoic acid?
5-(2-acetamidopropylamino)-2-chlorobenzoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidopropylamino)-2-chlorobenzoic acid is sourced from PubChem (CID 166433990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).