4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid

C15H23NO2 — CID 167283550

IUPAC4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
SMILESCCC(C)N(CC)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-12(3)16(5-2)11-10-13-6-8-14(9-7-13)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyILUWICMUHGFTKH-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.05
Rot. Bonds7

About 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid

4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid (PubChem CID 167283550) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
PubChem CID167283550
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
SMILESCCC(C)N(CC)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-12(3)16(5-2)11-10-13-6-8-14(9-7-13)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyILUWICMUHGFTKH-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 122034478
4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid
CID 167283540
ethane;4-propylbenzoic acid
CID 91047964
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362
4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid
CID 166460992
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-(2-chlorobutyl)benzoic acid
CID 82161732
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 46988991

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid (CID 167283550) is 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid is CCC(C)N(CC)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid?
The InChIKey is ILUWICMUHGFTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-12(3)16(5-2)11-10-13-6-8-14(9-7-13)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid?
4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 167283550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).