2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid

C12H16ClNO3 — CID 62710680

IUPAC2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid
SMILESCCOCC(C)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-3-17-7-8(2)14-10-6-4-5-9(13)11(10)12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyJPYKCFKAGDLIFL-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.88
Rot. Bonds6

About 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid

2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid (PubChem CID 62710680) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid
PubChem CID62710680
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid
SMILESCCOCC(C)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-3-17-7-8(2)14-10-6-4-5-9(13)11(10)12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyJPYKCFKAGDLIFL-UHFFFAOYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
CID 104834375
2-chloro-6-(1-ethoxypropan-2-ylamino)benzonitrile
CID 62502456
2-chloro-6-(3-ethoxypropanoylamino)benzoic acid
CID 63724109
2-chloro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62711700
6-(1-ethoxypropan-2-ylamino)pyridine-2-carboxylic acid
CID 62240918
2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925729
2-chloro-6-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 63723969
2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348
2-chloro-6-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 104553093
2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429008
5-(1-ethoxypropan-2-ylamino)furan-2-carboxylic acid
CID 62205149

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid?
The IUPAC name of 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid (CID 62710680) is 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid is CCOCC(C)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid?
The InChIKey is JPYKCFKAGDLIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-17-7-8(2)14-10-6-4-5-9(13)11(10)12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid?
2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid is sourced from PubChem (CID 62710680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).