2-(4-aminobutanoylamino)-6-chlorobenzoic acid

C11H13ClN2O3 — CID 63722595

IUPAC2-(4-aminobutanoylamino)-6-chlorobenzoic acid
SMILESNCCCC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C11H13ClN2O3/c12-7-3-1-4-8(10(7)11(16)17)14-9(15)5-2-6-13/h1,3-4H,2,5-6,13H2,(H,14,15)(H,16,17)
InChIKeyOWALDISKXIPSOX-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.72
Rot. Bonds5

About 2-(4-aminobutanoylamino)-6-chlorobenzoic acid

2-(4-aminobutanoylamino)-6-chlorobenzoic acid (PubChem CID 63722595) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-(4-aminobutanoylamino)-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-aminobutanoylamino)-6-chlorobenzoic acid
PubChem CID63722595
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-(4-aminobutanoylamino)-6-chlorobenzoic acid
SMILESNCCCC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C11H13ClN2O3/c12-7-3-1-4-8(10(7)11(16)17)14-9(15)5-2-6-13/h1,3-4H,2,5-6,13H2,(H,14,15)(H,16,17)
InChIKeyOWALDISKXIPSOX-UHFFFAOYSA-N
XLogP1.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-aminohexanoylamino)-6-chlorobenzoic acid
CID 63724633
2-chloro-6-(pentanoylamino)benzoic acid
CID 55231346
2-chloro-6-(3-phenylpropanoylamino)benzoic acid
CID 63723256
2-chloro-6-[[2-(4-chlorophenyl)acetyl]amino]benzoic acid
CID 63724266
5-amino-N-(2-bromo-3-chlorophenyl)pentanamide
CID 103479361
2-chloro-6-(3-ethoxypropanoylamino)benzoic acid
CID 63724109
6-amino-N-(3-chloro-2-methylphenyl)hexanamide
CID 24711595
2-chloro-6-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 63724953
2-chloro-6-[[2-(2-fluorophenyl)acetyl]amino]benzoic acid
CID 63723434
2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid
CID 81079723
3-amino-N-(2-chlorophenyl)propanamide
CID 22692042
3-amino-N-(3-chloro-2-fluorophenyl)propanamide
CID 28969296

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutanoylamino)-6-chlorobenzoic acid?
The IUPAC name of 2-(4-aminobutanoylamino)-6-chlorobenzoic acid (CID 63722595) is 2-(4-aminobutanoylamino)-6-chlorobenzoic acid.
What is the SMILES notation for 2-(4-aminobutanoylamino)-6-chlorobenzoic acid?
The canonical SMILES for 2-(4-aminobutanoylamino)-6-chlorobenzoic acid is NCCCC(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-(4-aminobutanoylamino)-6-chlorobenzoic acid?
The InChIKey is OWALDISKXIPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-7-3-1-4-8(10(7)11(16)17)14-9(15)5-2-6-13/h1,3-4H,2,5-6,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-(4-aminobutanoylamino)-6-chlorobenzoic acid?
2-(4-aminobutanoylamino)-6-chlorobenzoic acid has a molecular weight of 256.69 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutanoylamino)-6-chlorobenzoic acid is sourced from PubChem (CID 63722595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).