2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline

C12H17N3O3 — CID 62506629

IUPAC2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2N)C(C)CO1
InChIInChI=1S/C12H17N3O3/c1-8-7-18-9(2)6-14(8)12-4-3-10(15(16)17)5-11(12)13/h3-5,8-9H,6-7,13H2,1-2H3
InChIKeyZMRCTHZOALOJPQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds2

About 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline

2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline (PubChem CID 62506629) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
PubChem CID62506629
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2N)C(C)CO1
InChIInChI=1S/C12H17N3O3/c1-8-7-18-9(2)6-14(8)12-4-3-10(15(16)17)5-11(12)13/h3-5,8-9H,6-7,13H2,1-2H3
InChIKeyZMRCTHZOALOJPQ-UHFFFAOYSA-N
XLogP1.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-amino-4-(2,5-dimethylmorpholin-4-yl)benzenesulfonamide
CID 43544454
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
CID 106751450
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
6-(2,5-dimethylmorpholin-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43544460
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline
CID 62506807
4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one
CID 63595630
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde
CID 114057694
5-chloro-2-(2,5-dimethylmorpholin-4-yl)-4-fluoroaniline
CID 66076821
8-(2,5-dimethylmorpholin-4-yl)isoquinolin-5-amine
CID 103137270

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline?
The IUPAC name of 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline (CID 62506629) is 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline.
What is the SMILES notation for 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline?
The canonical SMILES for 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline is CC1CN(c2ccc([N+](=O)[O-])cc2N)C(C)CO1.
What is the InChIKey of 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline?
The InChIKey is ZMRCTHZOALOJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-7-18-9(2)6-14(8)12-4-3-10(15(16)17)5-11(12)13/h3-5,8-9H,6-7,13H2,1-2H3.
What are the key properties of 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline?
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline has a molecular weight of 251.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline is sourced from PubChem (CID 62506629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).