4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine

C13H17ClN2O3 — CID 43613129

IUPAC4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine
SMILESCCC1COCCN1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-2-11-9-19-6-5-15(11)8-10-7-12(16(17)18)3-4-13(10)14/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyJVCBRKFXMYBCKG-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.86
Rot. Bonds4

About 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine

4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine (PubChem CID 43613129) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine
PubChem CID43613129
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine
SMILESCCC1COCCN1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-2-11-9-19-6-5-15(11)8-10-7-12(16(17)18)3-4-13(10)14/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyJVCBRKFXMYBCKG-UHFFFAOYSA-N
XLogP2.86
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione
CID 66068884
1-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylpiperidine
CID 62329976
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
CID 79326375
2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146845
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
4-[(2-amino-5-nitrophenyl)methyl]morpholine-3-carboxamide
CID 83095659
(3S)-4-benzyl-3-ethylmorpholine
CID 54501252
4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
CID 83099097
N-[[4-[(2,5-dichlorophenyl)methyl]morpholin-3-yl]methyl]propan-2-amine
CID 83100433
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
CID 43429161
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine (CID 43613129) is 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine is CCC1COCCN1Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine?
The InChIKey is JVCBRKFXMYBCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-11-9-19-6-5-15(11)8-10-7-12(16(17)18)3-4-13(10)14/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine?
4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine has a molecular weight of 284.74 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine is sourced from PubChem (CID 43613129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).