(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine

C14H20N2O3 — CID 100804874

IUPAC(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
SMILESCCc1cc([N+](=O)[O-])ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C14H20N2O3/c1-4-12-7-13(16(17)18)5-6-14(12)15-8-10(2)19-11(3)9-15/h5-7,10-11H,4,8-9H2,1-3H3/t10-,11+
InChIKeyYGZBQPVGCXRSOS-PHIMTYICSA-N
MW264.32 g/mol
LogP2.77
Rot. Bonds3

About (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine

(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine (PubChem CID 100804874) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
PubChem CID100804874
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
SMILESCCc1cc([N+](=O)[O-])ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C14H20N2O3/c1-4-12-7-13(16(17)18)5-6-14(12)15-8-10(2)19-11(3)9-15/h5-7,10-11H,4,8-9H2,1-3H3/t10-,11+
InChIKeyYGZBQPVGCXRSOS-PHIMTYICSA-N
XLogP2.77
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(2,6-dimethylmorpholin-4-yl)-N,N-diethyl-5-nitrobenzenesulfonamide
CID 42893649
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 2921743
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935104
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
CID 103535532
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine (CID 100804874) is (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine is CCc1cc([N+](=O)[O-])ccc1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine?
The InChIKey is YGZBQPVGCXRSOS-PHIMTYICSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-12-7-13(16(17)18)5-6-14(12)15-8-10(2)19-11(3)9-15/h5-7,10-11H,4,8-9H2,1-3H3/t10-,11+.
What are the key properties of (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine?
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine has a molecular weight of 264.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine is sourced from PubChem (CID 100804874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).