4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid

C15H20ClNO2 — CID 70874181

IUPAC4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid
SMILESCCN(c1c(Cl)ccc(C(=O)O)c1C)C1CCCC1
InChIInChI=1S/C15H20ClNO2/c1-3-17(11-6-4-5-7-11)14-10(2)12(15(18)19)8-9-13(14)16/h8-9,11H,3-7H2,1-2H3,(H,18,19)
InChIKeyHNTOSBCQONCZDR-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.12
Rot. Bonds4

About 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid

4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid (PubChem CID 70874181) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid
PubChem CID70874181
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid
SMILESCCN(c1c(Cl)ccc(C(=O)O)c1C)C1CCCC1
InChIInChI=1S/C15H20ClNO2/c1-3-17(11-6-4-5-7-11)14-10(2)12(15(18)19)8-9-13(14)16/h8-9,11H,3-7H2,1-2H3,(H,18,19)
InChIKeyHNTOSBCQONCZDR-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic Acid
CID 4962848
Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-chloro-
CID 50924
o-Toluic acid, 3-bis(2-chloroethyl)amino-
CID 201436
7-Chloro-1-ethyl-6-fluoro-4-oxoquinoline-5-carboxylic acid
CID 149722940
4-Chloro-2-methyl-3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 149939915
4-Chloro-3-(ethylamino)-2-fluorobenzoic acid
CID 151484125
7-chloro-6-fluoro-1-methyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 171787941
3-Chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 114067315
4-Chloro-2-methyl-3-(2,2,2-trifluoroacetamido)benzoic acid
CID 165938351
4-Chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid
CID 168513268
4-chloro-3-pyrrolidin-1-yl-benzoic Acid
CID 7148434
4-Chloro-3-piperidin-1-yl-benzoic acid
CID 7148438

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid (CID 70874181) is 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid is CCN(c1c(Cl)ccc(C(=O)O)c1C)C1CCCC1.
What is the InChIKey of 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid?
The InChIKey is HNTOSBCQONCZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-3-17(11-6-4-5-7-11)14-10(2)12(15(18)19)8-9-13(14)16/h8-9,11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid?
4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid has a molecular weight of 281.78 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 70874181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).