4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline

C12H17N3O3 — CID 26597523

IUPAC4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
SMILESC[C@@H]1CN(c2ccc(N)cc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)11-4-3-10(13)5-12(11)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3/t8-,9-/m1/s1
InChIKeyVETBLVLKWBJXHX-RKDXNWHRSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds2

About 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline (PubChem CID 26597523) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline.

Molecular Properties

Compound Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
PubChem CID26597523
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
SMILESC[C@@H]1CN(c2ccc(N)cc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)11-4-3-10(13)5-12(11)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3/t8-,9-/m1/s1
InChIKeyVETBLVLKWBJXHX-RKDXNWHRSA-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325
(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile
CID 95340156
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
CID 9116893

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline?
The IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline (CID 26597523) is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline.
What is the SMILES notation for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline?
The canonical SMILES for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline is C[C@@H]1CN(c2ccc(N)cc2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline?
The InChIKey is VETBLVLKWBJXHX-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)11-4-3-10(13)5-12(11)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline?
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-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 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline is sourced from PubChem (CID 26597523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).