5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid

C15H20ClNO3 — CID 70874152

IUPAC5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid
SMILESCCc1c(C(=O)O)cc(Cl)cc1N(C)C1CCOCC1
InChIInChI=1S/C15H20ClNO3/c1-3-12-13(15(18)19)8-10(16)9-14(12)17(2)11-4-6-20-7-5-11/h8-9,11H,3-7H2,1-2H3,(H,18,19)
InChIKeyJPKFFQKDDNZYFU-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.22
Rot. Bonds4

About 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid

5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid (PubChem CID 70874152) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid
PubChem CID70874152
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid
SMILESCCc1c(C(=O)O)cc(Cl)cc1N(C)C1CCOCC1
InChIInChI=1S/C15H20ClNO3/c1-3-12-13(15(18)19)8-10(16)9-14(12)17(2)11-4-6-20-7-5-11/h8-9,11H,3-7H2,1-2H3,(H,18,19)
InChIKeyJPKFFQKDDNZYFU-UHFFFAOYSA-N
XLogP3.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid (CID 70874152) is 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid is CCc1c(C(=O)O)cc(Cl)cc1N(C)C1CCOCC1.
What is the InChIKey of 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid?
The InChIKey is JPKFFQKDDNZYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-12-13(15(18)19)8-10(16)9-14(12)17(2)11-4-6-20-7-5-11/h8-9,11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid?
5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid is sourced from PubChem (CID 70874152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).