5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid

C14H20ClNO2 — CID 65041198

IUPAC5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid
SMILESCCC(CC)(CC)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-4-14(5-2,6-3)16-12-8-7-10(15)9-11(12)13(17)18/h7-9,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyPQGWBPNCDUGTRD-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.42
Rot. Bonds6

About 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid

5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid (PubChem CID 65041198) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid
PubChem CID65041198
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid
SMILESCCC(CC)(CC)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-4-14(5-2,6-3)16-12-8-7-10(15)9-11(12)13(17)18/h7-9,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyPQGWBPNCDUGTRD-UHFFFAOYSA-N
XLogP4.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(aminomethyl)pentan-3-ylamino]-5-chlorobenzamide
CID 63887425
2-acetyl-5-chlorobenzoic acid
CID 11229391
5-chloro-2-(2-ethyl-6-methylanilino)benzoic acid
CID 63528499
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
CID 107866980
2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
CID 83207309
5-chloro-2-(piperidin-1-ylamino)benzoic acid
CID 83015368
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
5-chloro-2-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83176856
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid (CID 65041198) is 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid is CCC(CC)(CC)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid?
The InChIKey is PQGWBPNCDUGTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-14(5-2,6-3)16-12-8-7-10(15)9-11(12)13(17)18/h7-9,16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid?
5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid has a molecular weight of 269.77 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid is sourced from PubChem (CID 65041198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).