4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one

C14H19N3O4 — CID 79469152

IUPAC4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one
SMILESCCCNc1ccc([N+](=O)[O-])cc1CN1CCOCC1=O
InChIInChI=1S/C14H19N3O4/c1-2-5-15-13-4-3-12(17(19)20)8-11(13)9-16-6-7-21-10-14(16)18/h3-4,8,15H,2,5-7,9-10H2,1H3
InChIKeyKEYOGFGVPXEKOG-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.78
Rot. Bonds6

About 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one

4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one (PubChem CID 79469152) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one
PubChem CID79469152
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one
SMILESCCCNc1ccc([N+](=O)[O-])cc1CN1CCOCC1=O
InChIInChI=1S/C14H19N3O4/c1-2-5-15-13-4-3-12(17(19)20)8-11(13)9-16-6-7-21-10-14(16)18/h3-4,8,15H,2,5-7,9-10H2,1H3
InChIKeyKEYOGFGVPXEKOG-UHFFFAOYSA-N
XLogP1.78
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2-methylpyrrolidin-1-yl)methyl]-4-nitro-N-propylaniline
CID 62177504
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline
CID 62209721
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 62207983
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline
CID 62188275
4-[(4-hydrazinyl-3-nitrophenyl)methyl]morpholin-3-one
CID 79469112
2-(cyclopropylmethoxymethyl)-4-nitro-N-propylaniline
CID 62194303
2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol
CID 62190026
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
CID 83099097
N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
CID 62184256

Frequently Asked Questions

What is the IUPAC name of 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one?
The IUPAC name of 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one (CID 79469152) is 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one.
What is the SMILES notation for 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one?
The canonical SMILES for 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one is CCCNc1ccc([N+](=O)[O-])cc1CN1CCOCC1=O.
What is the InChIKey of 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one?
The InChIKey is KEYOGFGVPXEKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-5-15-13-4-3-12(17(19)20)8-11(13)9-16-6-7-21-10-14(16)18/h3-4,8,15H,2,5-7,9-10H2,1H3.
What are the key properties of 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one?
4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one has a molecular weight of 293.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 79469152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).