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

C14H21N3O3 — CID 62184256

IUPACN-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1CCOC(C)C1
InChIInChI=1S/C14H21N3O3/c1-3-15-14-5-4-13(17(18)19)8-12(14)10-16-6-7-20-11(2)9-16/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3
InChIKeyCZDBIPOUABVESA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.25
Rot. Bonds5

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

N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline (PubChem CID 62184256) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
PubChem CID62184256
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1CCOC(C)C1
InChIInChI=1S/C14H21N3O3/c1-3-15-14-5-4-13(17(18)19)8-12(14)10-16-6-7-20-11(2)9-16/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3
InChIKeyCZDBIPOUABVESA-UHFFFAOYSA-N
XLogP2.25
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.25
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

N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62183905
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
CID 66085787
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 62207983
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline
CID 62150394
2-(2-methylmorpholin-4-yl)-N-(4-nitrophenyl)acetamide
CID 47135180
[2-(2-methylmorpholin-4-yl)sulfonyl-5-nitrophenyl]hydrazine
CID 43142206
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline
CID 133389364
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline?
The IUPAC name of N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline (CID 62184256) is N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1CN1CCOC(C)C1.
What is the InChIKey of N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline?
The InChIKey is CZDBIPOUABVESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-15-14-5-4-13(17(18)19)8-12(14)10-16-6-7-20-11(2)9-16/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline?
N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline has a molecular weight of 279.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 62184256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).