3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline

C15H17N3O3 — CID 80879549

IUPAC3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline
SMILESCNc1cccc(Oc2cccc(N(C)C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-16-13-8-5-9-14(15(13)18(19)20)21-12-7-4-6-11(10-12)17(2)3/h4-10,16H,1-3H3
InChIKeyJXYKBBVDMBQXNG-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.49
Rot. Bonds5

About 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline

3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline (PubChem CID 80879549) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline
PubChem CID80879549
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline
SMILESCNc1cccc(Oc2cccc(N(C)C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-16-13-8-5-9-14(15(13)18(19)20)21-12-7-4-6-11(10-12)17(2)3/h4-10,16H,1-3H3
InChIKeyJXYKBBVDMBQXNG-UHFFFAOYSA-N
XLogP3.49
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.49
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

3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
CID 80877347
[3-(3-ethylphenoxy)-2-nitrophenyl]hydrazine
CID 80911989
3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578
2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
CID 80863160
3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline
CID 81346030
[3-(3,4-dichlorophenoxy)-2-nitrophenyl]hydrazine
CID 80920158
[3-(1,3-benzodioxol-5-yloxy)-2-nitrophenyl]hydrazine
CID 80909958
[4-[3-(dimethylamino)phenoxy]-3-nitrophenyl]methanol
CID 61230213
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
CID 83135658
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
N-methyl-2,3-dinitroaniline
CID 12620251

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline?
The IUPAC name of 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline (CID 80879549) is 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline?
The canonical SMILES for 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline is CNc1cccc(Oc2cccc(N(C)C)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline?
The InChIKey is JXYKBBVDMBQXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-16-13-8-5-9-14(15(13)18(19)20)21-12-7-4-6-11(10-12)17(2)3/h4-10,16H,1-3H3.
What are the key properties of 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline?
3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline has a molecular weight of 287.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline is sourced from PubChem (CID 80879549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).