2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid

C13H18ClNO2 — CID 62945460

IUPAC2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
SMILESCCC(C)C(C)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-4-8(2)9(3)15-10-5-6-11(13(16)17)12(14)7-10/h5-9,15H,4H2,1-3H3,(H,16,17)
InChIKeyGUNWJMINWDITQW-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.88
Rot. Bonds5

About 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid

2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid (PubChem CID 62945460) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
PubChem CID62945460
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
SMILESCCC(C)C(C)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-4-8(2)9(3)15-10-5-6-11(13(16)17)12(14)7-10/h5-9,15H,4H2,1-3H3,(H,16,17)
InChIKeyGUNWJMINWDITQW-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
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2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid
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5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
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2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid (CID 62945460) is 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid is CCC(C)C(C)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid?
The InChIKey is GUNWJMINWDITQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-8(2)9(3)15-10-5-6-11(13(16)17)12(14)7-10/h5-9,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid?
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid has a molecular weight of 255.74 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid is sourced from PubChem (CID 62945460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).