4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride

C14H21ClN2O3 — CID 90674351

IUPAC4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride
SMILESCC(C)(C)N1CCOC(c2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-14(2,3)15-8-9-19-13(10-15)11-4-6-12(7-5-11)16(17)18;/h4-7,13H,8-10H2,1-3H3;1H
InChIKeyQXWBYLWVURIHTP-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.19
Rot. Bonds2

About 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride

4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride (PubChem CID 90674351) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride
PubChem CID90674351
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride
SMILESCC(C)(C)N1CCOC(c2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-14(2,3)15-8-9-19-13(10-15)11-4-6-12(7-5-11)16(17)18;/h4-7,13H,8-10H2,1-3H3;1H
InChIKeyQXWBYLWVURIHTP-UHFFFAOYSA-N
XLogP3.19
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride?
The IUPAC name of 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride (CID 90674351) is 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride is CC(C)(C)N1CCOC(c2ccc([N+](=O)[O-])cc2)C1.Cl.
What is the InChIKey of 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride?
The InChIKey is QXWBYLWVURIHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-14(2,3)15-8-9-19-13(10-15)11-4-6-12(7-5-11)16(17)18;/h4-7,13H,8-10H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride?
4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-nitrophenyl)morpholine;hydrochloride is sourced from PubChem (CID 90674351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).