[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol

C13H19N3O4 — CID 81217943

IUPAC[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
SMILESCNc1cc(N2CC(CO)OCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-9-8-20-13(7-17)6-15(9)11-3-10(14-2)4-12(5-11)16(18)19/h3-5,9,13-14,17H,6-8H2,1-2H3
InChIKeyOFEFGQIHLXIXCV-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.22
Rot. Bonds4

About [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol

[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol (PubChem CID 81217943) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
PubChem CID81217943
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
SMILESCNc1cc(N2CC(CO)OCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-9-8-20-13(7-17)6-15(9)11-3-10(14-2)4-12(5-11)16(18)19/h3-5,9,13-14,17H,6-8H2,1-2H3
InChIKeyOFEFGQIHLXIXCV-UHFFFAOYSA-N
XLogP1.22
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[5-methyl-4-(5-nitropyrimidin-2-yl)morpholin-2-yl]methanol
CID 81218886
[5-methyl-4-(4-nitro-2-pyridinyl)morpholin-2-yl]methanol
CID 81219361
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
CID 112629547
[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81218880
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-N-methylbenzenesulfonamide
CID 81218807
[4-[5-(ethylamino)-3-pyridinyl]-5-methylmorpholin-2-yl]methanol
CID 104535465
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
CID 115869211
[4-[(3-methoxy-5-nitrophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81208170

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol?
The IUPAC name of [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol (CID 81217943) is [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol.
What is the SMILES notation for [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol?
The canonical SMILES for [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol is CNc1cc(N2CC(CO)OCC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol?
The InChIKey is OFEFGQIHLXIXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-8-20-13(7-17)6-15(9)11-3-10(14-2)4-12(5-11)16(18)19/h3-5,9,13-14,17H,6-8H2,1-2H3.
What are the key properties of [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol?
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol has a molecular weight of 281.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol is sourced from PubChem (CID 81217943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).