2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid

C18H27ClN2O3 — CID 122128310

IUPAC2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1c(Cl)cccc1N1CCOCC1)C(=O)O
InChIInChI=1S/C18H27ClN2O3/c1-3-18(4-2,17(22)23)13-20-12-14-15(19)6-5-7-16(14)21-8-10-24-11-9-21/h5-7,20H,3-4,8-13H2,1-2H3,(H,22,23)
InChIKeyDQFOAIJGRKHGLK-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.16
Rot. Bonds8

About 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid

2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128310) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128310
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1c(Cl)cccc1N1CCOCC1)C(=O)O
InChIInChI=1S/C18H27ClN2O3/c1-3-18(4-2,17(22)23)13-20-12-14-15(19)6-5-7-16(14)21-8-10-24-11-9-21/h5-7,20H,3-4,8-13H2,1-2H3,(H,22,23)
InChIKeyDQFOAIJGRKHGLK-UHFFFAOYSA-N
XLogP3.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
CID 122036032
N-[(2-chloro-6-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 43280316
1-(2-tert-butyl-1,3-thiazol-4-yl)-N-[(2-chloro-6-morpholin-4-ylphenyl)methyl]methanamine
CID 126812283
4-[3-chloro-2-(chloromethyl)phenyl]morpholine
CID 28946203
N-[(2,6-dichlorophenyl)methyl]-2-methyl-2-morpholin-4-ylpropan-1-amine
CID 29285730
N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977416
1-(2-chloro-6-morpholin-4-ylphenyl)butan-2-amine
CID 55234857
2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073263
N-[[2-chloro-6-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 61445797
5-[(2,6-dichlorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7326704
ethane;methyl 2-chloro-6-morpholin-4-ylbenzoate
CID 144574746
1-[3-chloro-2-(ethylaminomethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319211

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid (CID 122128310) is 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1c(Cl)cccc1N1CCOCC1)C(=O)O.
What is the InChIKey of 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is DQFOAIJGRKHGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-3-18(4-2,17(22)23)13-20-12-14-15(19)6-5-7-16(14)21-8-10-24-11-9-21/h5-7,20H,3-4,8-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 354.88 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).