4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid

C15H22N2O3 — CID 114399651

IUPAC4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
SMILESCCN1CCOC(CNCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H22N2O3/c1-2-17-7-8-20-14(11-17)10-16-9-12-3-5-13(6-4-12)15(18)19/h3-6,14,16H,2,7-11H2,1H3,(H,18,19)
InChIKeyVRTKEHXOVMMKNF-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.20
Rot. Bonds6

About 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid

4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid (PubChem CID 114399651) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
PubChem CID114399651
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
SMILESCCN1CCOC(CNCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H22N2O3/c1-2-17-7-8-20-14(11-17)10-16-9-12-3-5-13(6-4-12)15(18)19/h3-6,14,16H,2,7-11H2,1H3,(H,18,19)
InChIKeyVRTKEHXOVMMKNF-UHFFFAOYSA-N
XLogP1.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 103267262
N-[4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]phenyl]acetamide
CID 115616524
1-(4-ethylmorpholin-2-yl)-N-[[4-(methoxymethyl)phenyl]methyl]methanamine
CID 115653577
1-(4-ethylmorpholin-2-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 78946835
[5-[[(4-ethylmorpholin-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 115653583
1-(4-ethylmorpholin-2-yl)-N-[(1-ethylpyrrol-3-yl)methyl]methanamine
CID 114399548
1-(4-ethylmorpholin-2-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine
CID 115616594
4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-2-methoxyphenol
CID 114399658
4-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzamide
CID 71933164
2-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzamide
CID 114399817
1-(4-ethylmorpholin-2-yl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]methanamine
CID 115756743
N-[4-[[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylamino]methyl]phenyl]acetamide
CID 9268036

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid (CID 114399651) is 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid is CCN1CCOC(CNCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is VRTKEHXOVMMKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-17-7-8-20-14(11-17)10-16-9-12-3-5-13(6-4-12)15(18)19/h3-6,14,16H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid?
4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 114399651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).