2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid

C13H18ClNO2 — CID 43571282

IUPAC2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid
SMILESCCC(CC)N(C)c1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-4-9(5-2)15(3)11-8-6-7-10(14)12(11)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyOHWOEWCDBXJWHK-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.66
Rot. Bonds5

About 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid

2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid (PubChem CID 43571282) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid
PubChem CID43571282
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid
SMILESCCC(CC)N(C)c1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-4-9(5-2)15(3)11-8-6-7-10(14)12(11)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyOHWOEWCDBXJWHK-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-chloro-6-[cyclopentyl(methyl)amino]benzoic acid
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CID 55091087
2-chloro-6-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 55002718
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2-chloro-6-(2-oxobutyl)benzoic acid
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CID 55079550

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid (CID 43571282) is 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid is CCC(CC)N(C)c1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid?
The InChIKey is OHWOEWCDBXJWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-9(5-2)15(3)11-8-6-7-10(14)12(11)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid?
2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid has a molecular weight of 255.75 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid is sourced from PubChem (CID 43571282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).