3,5-bis(2-methoxy-4-nitrophenoxy)aniline

C20H17N3O8 — CID 87090189

IUPAC3,5-bis(2-methoxy-4-nitrophenoxy)aniline
SMILESCOc1cc([N+](=O)[O-])ccc1Oc1cc(N)cc(Oc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C20H17N3O8/c1-28-19-9-13(22(24)25)3-5-17(19)30-15-7-12(21)8-16(11-15)31-18-6-4-14(23(26)27)10-20(18)29-2/h3-11H,21H2,1-2H3
InChIKeyPDTIMGJBKHBHTQ-UHFFFAOYSA-N
MW427.37 g/mol
LogP4.69
Rot. Bonds8

About 3,5-bis(2-methoxy-4-nitrophenoxy)aniline

3,5-bis(2-methoxy-4-nitrophenoxy)aniline (PubChem CID 87090189) has the molecular formula C20H17N3O8 and a molecular weight of 427.37 g/mol. Its IUPAC name is 3,5-bis(2-methoxy-4-nitrophenoxy)aniline.

Molecular Properties

Compound Name3,5-bis(2-methoxy-4-nitrophenoxy)aniline
PubChem CID87090189
Molecular FormulaC20H17N3O8
Molecular Weight427.37 g/mol
Exact Mass427.10
IUPAC Name3,5-bis(2-methoxy-4-nitrophenoxy)aniline
SMILESCOc1cc([N+](=O)[O-])ccc1Oc1cc(N)cc(Oc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C20H17N3O8/c1-28-19-9-13(22(24)25)3-5-17(19)30-15-7-12(21)8-16(11-15)31-18-6-4-14(23(26)27)10-20(18)29-2/h3-11H,21H2,1-2H3
InChIKeyPDTIMGJBKHBHTQ-UHFFFAOYSA-N
XLogP4.69
TPSA149.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461
3-(2,6-dimethoxyphenoxy)-5-nitroaniline
CID 80865638
(1S)-1-[5-(2-methoxy-4-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83109960
4-chloro-6-(2-methoxy-4-nitrophenoxy)pyrimidin-2-amine
CID 78916228
3-chloro-5-(2-methoxy-4-nitrophenoxy)pyridine;ethane
CID 143108320
aniline;2-methoxy-4-nitroaniline
CID 154966148
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
(1S)-1-[5-(2-methoxy-4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83109459
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-methoxy-4-nitrophenoxy)aniline?
The IUPAC name of 3,5-bis(2-methoxy-4-nitrophenoxy)aniline (CID 87090189) is 3,5-bis(2-methoxy-4-nitrophenoxy)aniline.
What is the SMILES notation for 3,5-bis(2-methoxy-4-nitrophenoxy)aniline?
The canonical SMILES for 3,5-bis(2-methoxy-4-nitrophenoxy)aniline is COc1cc([N+](=O)[O-])ccc1Oc1cc(N)cc(Oc2ccc([N+](=O)[O-])cc2OC)c1.
What is the InChIKey of 3,5-bis(2-methoxy-4-nitrophenoxy)aniline?
The InChIKey is PDTIMGJBKHBHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O8/c1-28-19-9-13(22(24)25)3-5-17(19)30-15-7-12(21)8-16(11-15)31-18-6-4-14(23(26)27)10-20(18)29-2/h3-11H,21H2,1-2H3.
What are the key properties of 3,5-bis(2-methoxy-4-nitrophenoxy)aniline?
3,5-bis(2-methoxy-4-nitrophenoxy)aniline has a molecular weight of 427.37 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-methoxy-4-nitrophenoxy)aniline is sourced from PubChem (CID 87090189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).