5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid

C13H16ClNO3 — CID 55139261

IUPAC5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid
SMILESCOCCN(c1ccc(Cl)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H16ClNO3/c1-18-7-6-15(10-3-4-10)12-5-2-9(14)8-11(12)13(16)17/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeySHFAWIYRDIWBDY-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.65
Rot. Bonds6

About 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid

5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid (PubChem CID 55139261) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid
PubChem CID55139261
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid
SMILESCOCCN(c1ccc(Cl)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H16ClNO3/c1-18-7-6-15(10-3-4-10)12-5-2-9(14)8-11(12)13(16)17/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeySHFAWIYRDIWBDY-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-N-cyclopropyl-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 115468738
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
4-chloro-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 61452738
2-amino-5-chloro-N-cyclopropyl-N-(2-methoxyethyl)benzamide
CID 61110797
ethyl 5-amino-2-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 61455680
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
4-[cyclopropyl(2-methoxyethyl)amino]pyridine-2-carboxylic acid
CID 61452485
2-[bis(2-methoxyethyl)amino]-5-chlorobenzamide
CID 139902291
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63674892
3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
CID 82784726
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzaldehyde
CID 54946669

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid (CID 55139261) is 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid is COCCN(c1ccc(Cl)cc1C(=O)O)C1CC1.
What is the InChIKey of 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid?
The InChIKey is SHFAWIYRDIWBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-7-6-15(10-3-4-10)12-5-2-9(14)8-11(12)13(16)17/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid?
5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid is sourced from PubChem (CID 55139261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).