4-[butyl(ethyl)amino]-2-chlorobenzoic acid

C13H18ClNO2 — CID 62945912

IUPAC4-[butyl(ethyl)amino]-2-chlorobenzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-3-5-8-15(4-2)10-6-7-11(13(16)17)12(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyQFHHKKFKRJQZHG-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.66
Rot. Bonds6

About 4-[butyl(ethyl)amino]-2-chlorobenzoic acid

4-[butyl(ethyl)amino]-2-chlorobenzoic acid (PubChem CID 62945912) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-2-chlorobenzoic acid
PubChem CID62945912
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name4-[butyl(ethyl)amino]-2-chlorobenzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-3-5-8-15(4-2)10-6-7-11(13(16)17)12(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyQFHHKKFKRJQZHG-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

2-chloro-4-(diethylamino)benzoic acid
CID 62945761
4-[butyl(ethyl)amino]-2-(trifluoromethyl)benzoic acid
CID 62701815
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 62946083
2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid
CID 55153564
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
CID 62947297
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
4-(dioctylamino)phthalic acid
CID 20818058
4-[3-(dimethylamino)propyl-ethylamino]-2-methylbenzoic acid
CID 102993991

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[butyl(ethyl)amino]-2-chlorobenzoic acid (CID 62945912) is 4-[butyl(ethyl)amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[butyl(ethyl)amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[butyl(ethyl)amino]-2-chlorobenzoic acid is CCCCN(CC)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[butyl(ethyl)amino]-2-chlorobenzoic acid?
The InChIKey is QFHHKKFKRJQZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-5-8-15(4-2)10-6-7-11(13(16)17)12(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[butyl(ethyl)amino]-2-chlorobenzoic acid?
4-[butyl(ethyl)amino]-2-chlorobenzoic acid has a molecular weight of 255.75 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-2-chlorobenzoic acid is sourced from PubChem (CID 62945912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).