4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine

C13H17ClN2O4 — CID 82215274

IUPAC4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine
SMILESCOc1ccc(C(Cl)CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-19-13-3-2-10(8-12(13)16(17)18)11(14)9-15-4-6-20-7-5-15/h2-3,8,11H,4-7,9H2,1H3
InChIKeyWCWPKNAHESHCEY-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.22
Rot. Bonds5

About 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine

4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine (PubChem CID 82215274) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine
PubChem CID82215274
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine
SMILESCOc1ccc(C(Cl)CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-19-13-3-2-10(8-12(13)16(17)18)11(14)9-15-4-6-20-7-5-15/h2-3,8,11H,4-7,9H2,1H3
InChIKeyWCWPKNAHESHCEY-UHFFFAOYSA-N
XLogP2.22
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]morpholine
CID 82214335
1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
CID 82215735
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
CID 171288642
N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine
CID 82215276
4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine
CID 162166043
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
4-[(2S)-2-chloro-2-phenylethyl]morpholine
CID 92778596
N-(3-methoxy-4-nitrophenyl)morpholin-4-amine
CID 83026270
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
(1S)-1-[4-(3-chloro-4-methoxyphenyl)phenyl]-2-morpholin-4-ylethanol
CID 95125897

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine?
The IUPAC name of 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine (CID 82215274) is 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine.
What is the SMILES notation for 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine?
The canonical SMILES for 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine is COc1ccc(C(Cl)CN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine?
The InChIKey is WCWPKNAHESHCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-19-13-3-2-10(8-12(13)16(17)18)11(14)9-15-4-6-20-7-5-15/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine?
4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine has a molecular weight of 300.74 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine is sourced from PubChem (CID 82215274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).