4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride

C15H21ClN2O4 — CID 70596550

IUPAC4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride
SMILESCC(C)(C)N1CCOC(=COc2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-15(2,3)16-8-9-20-14(10-16)11-21-13-6-4-12(5-7-13)17(18)19;/h4-7,11H,8-10H2,1-3H3;1H
InChIKeyUYPYGFHPRCEVDF-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.37
Rot. Bonds3

About 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride

4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride (PubChem CID 70596550) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride
PubChem CID70596550
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride
SMILESCC(C)(C)N1CCOC(=COc2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-15(2,3)16-8-9-20-14(10-16)11-21-13-6-4-12(5-7-13)17(18)19;/h4-7,11H,8-10H2,1-3H3;1H
InChIKeyUYPYGFHPRCEVDF-UHFFFAOYSA-N
XLogP3.37
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-methyl-2-[(4-nitrophenoxy)methylidene]morpholine
CID 70594928
4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride
CID 70598986
chloromethane;(4-nitrophenyl) formate
CID 143083318
(2R)-4-tert-butyl-2-(4-nitrophenyl)morpholine
CID 67353124
1-(2,2-dichloroethenoxy)-4-nitrobenzene
CID 172715409
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
CID 10497821

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The IUPAC name of 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride (CID 70596550) is 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride is CC(C)(C)N1CCOC(=COc2ccc([N+](=O)[O-])cc2)C1.Cl.
What is the InChIKey of 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The InChIKey is UYPYGFHPRCEVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.ClH/c1-15(2,3)16-8-9-20-14(10-16)11-21-13-6-4-12(5-7-13)17(18)19;/h4-7,11H,8-10H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride?
4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride is sourced from PubChem (CID 70596550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).