N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline

C13H19N3O3 — CID 62182937

IUPACN-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline
SMILESCNc1ccc(CN2CCOCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-10-9-19-6-5-15(10)8-11-3-4-12(14-2)13(7-11)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyJFBRUGRLQNHMGO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds4

About N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline

N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline (PubChem CID 62182937) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline
PubChem CID62182937
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline
SMILESCNc1ccc(CN2CCOCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-10-9-19-6-5-15(10)8-11-3-4-12(14-2)13(7-11)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyJFBRUGRLQNHMGO-UHFFFAOYSA-N
XLogP1.86
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.86
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

4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione
CID 66075833
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
1-methyl-3-[[4-(methylamino)-3-nitrophenyl]methyl]imidazolidin-2-one
CID 62492393
4-[(4-hydrazinyl-3-nitrophenyl)methyl]morpholin-3-one
CID 79469112
N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954
4-[(3-methylmorpholin-4-yl)methyl]phenol
CID 82972800
[4-[(3-methylmorpholin-4-yl)methyl]phenyl]methanol
CID 110008118

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline?
The IUPAC name of N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline (CID 62182937) is N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline is CNc1ccc(CN2CCOCC2C)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline?
The InChIKey is JFBRUGRLQNHMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10-9-19-6-5-15(10)8-11-3-4-12(14-2)13(7-11)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3.
What are the key properties of N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline?
N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline has a molecular weight of 265.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 62182937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).