4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid

C15H23NO2 — CID 122034478

IUPAC4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(CC)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-14(5-2)16(6-3)11-12-7-9-13(10-8-12)15(17)18/h7-10,14H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyMXDVLUZVZKHFIP-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.40
Rot. Bonds7

About 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid

4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid (PubChem CID 122034478) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
PubChem CID122034478
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(CC)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-14(5-2)16(6-3)11-12-7-9-13(10-8-12)15(17)18/h7-10,14H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyMXDVLUZVZKHFIP-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
CID 167283550
4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid
CID 122033177
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 119353542
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 46988991
4-ethylbenzoic acid;formaldehyde
CID 155718391
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid
CID 46985046
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
CID 141458660

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid (CID 122034478) is 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid is CCC(CC)N(CC)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid?
The InChIKey is MXDVLUZVZKHFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-14(5-2)16(6-3)11-12-7-9-13(10-8-12)15(17)18/h7-10,14H,4-6,11H2,1-3H3,(H,17,18).
What are the key properties of 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid?
4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122034478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).