3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid

C15H20ClNO3 — CID 102669918

IUPAC3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid
SMILESCCC1COC(C)CN1Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-3-13-9-20-10(2)7-17(13)8-12-5-4-11(15(18)19)6-14(12)16/h4-6,10,13H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyCZBMPIWWLHLUEA-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.04
Rot. Bonds4

About 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid

3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid (PubChem CID 102669918) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid
PubChem CID102669918
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid
SMILESCCC1COC(C)CN1Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-3-13-9-20-10(2)7-17(13)8-12-5-4-11(15(18)19)6-14(12)16/h4-6,10,13H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyCZBMPIWWLHLUEA-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-4-fluorobenzoic acid
CID 107907776
5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 61423944
3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028
3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzoic acid
CID 61424863
[4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]methanol
CID 112631185
3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909172
2-chloro-5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]aniline
CID 43575083
methyl 2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 82969020
2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-4-methoxyphenol
CID 82974433
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]furan-2-carbohydrazide
CID 63578733
1-[3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 61424395
[4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]methanamine
CID 43575811

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid (CID 102669918) is 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid is CCC1COC(C)CN1Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid?
The InChIKey is CZBMPIWWLHLUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-13-9-20-10(2)7-17(13)8-12-5-4-11(15(18)19)6-14(12)16/h4-6,10,13H,3,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid?
3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 102669918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).