3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine

C20H26N4O4 — CID 159730458

IUPAC3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
SMILESNc1cccc(N2CCOCC2)c1.O=[N+]([O-])c1cccc(N2CCOCC2)c1
InChIInChI=1S/C10H12N2O3.C10H14N2O/c13-12(14)10-3-1-2-9(8-10)11-4-6-15-7-5-11;11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7H2;1-3,8H,4-7,11H2
InChIKeyNBECOBVIYMFVIH-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.54
Rot. Bonds3

About 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine

3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine (PubChem CID 159730458) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine.

Molecular Properties

Compound Name3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
PubChem CID159730458
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
SMILESNc1cccc(N2CCOCC2)c1.O=[N+]([O-])c1cccc(N2CCOCC2)c1
InChIInChI=1S/C10H12N2O3.C10H14N2O/c13-12(14)10-3-1-2-9(8-10)11-4-6-15-7-5-11;11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7H2;1-3,8H,4-7,11H2
InChIKeyNBECOBVIYMFVIH-UHFFFAOYSA-N
XLogP2.54
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
cyclopropane;3-nitroaniline
CID 175468087
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine
CID 154810266
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine?
The IUPAC name of 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine (CID 159730458) is 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine.
What is the SMILES notation for 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine?
The canonical SMILES for 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine is Nc1cccc(N2CCOCC2)c1.O=[N+]([O-])c1cccc(N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine?
The InChIKey is NBECOBVIYMFVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.C10H14N2O/c13-12(14)10-3-1-2-9(8-10)11-4-6-15-7-5-11;11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7H2;1-3,8H,4-7,11H2.
What are the key properties of 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine?
3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine has a molecular weight of 386.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine is sourced from PubChem (CID 159730458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).