4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid

C14H16N2O3 — CID 122036043

IUPAC4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid
SMILESCCc1nocc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-2-13-12(9-19-16-13)8-15-7-10-3-5-11(6-4-10)14(17)18/h3-6,9,15H,2,7-8H2,1H3,(H,17,18)
InChIKeyCZOBEDUXNLDXOT-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.22
Rot. Bonds6

About 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid

4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 122036043) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID122036043
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid
SMILESCCc1nocc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-2-13-12(9-19-16-13)8-15-7-10-3-5-11(6-4-10)14(17)18/h3-6,9,15H,2,7-8H2,1H3,(H,17,18)
InChIKeyCZOBEDUXNLDXOT-UHFFFAOYSA-N
XLogP2.22
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
CID 115221859
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
4-[(2-methylidenebutylamino)methyl]benzoic acid
CID 122035190
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6461452

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid (CID 122036043) is 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid is CCc1nocc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is CZOBEDUXNLDXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-13-12(9-19-16-13)8-15-7-10-3-5-11(6-4-10)14(17)18/h3-6,9,15H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid?
4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethyl-1,2-oxazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122036043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).