2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline

C22H22N2O3 — CID 171129692

IUPAC2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(-c2cc(C)cc(C)c2Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C22H22N2O3/c1-13-9-15(3)21(23)17(11-13)18-12-14(2)10-16(4)22(18)27-20-8-6-5-7-19(20)24(25)26/h5-12H,23H2,1-4H3
InChIKeyBPCTYAHAFVOZJQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.87
Rot. Bonds4

About 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline

2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline (PubChem CID 171129692) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline.

Molecular Properties

Compound Name2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline
PubChem CID171129692
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(-c2cc(C)cc(C)c2Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C22H22N2O3/c1-13-9-15(3)21(23)17(11-13)18-12-14(2)10-16(4)22(18)27-20-8-6-5-7-19(20)24(25)26/h5-12H,23H2,1-4H3
InChIKeyBPCTYAHAFVOZJQ-UHFFFAOYSA-N
XLogP5.87
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine
CID 63370124
ethane;1-methyl-2-(2-nitrophenoxy)benzene
CID 90780994
5-methyl-2-(2-nitrophenoxy)pyridin-3-amine
CID 114051048
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
1,3,5-trichloro-2-(2-nitrophenoxy)benzene
CID 2306205
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
3-(2-nitrophenoxy)aniline
CID 12638058
[4-(2,4-dimethyl-6-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124219
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid
CID 101264941

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline?
The IUPAC name of 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline (CID 171129692) is 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline.
What is the SMILES notation for 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline?
The canonical SMILES for 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline is Cc1cc(C)c(N)c(-c2cc(C)cc(C)c2Oc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline?
The InChIKey is BPCTYAHAFVOZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13-9-15(3)21(23)17(11-13)18-12-14(2)10-16(4)22(18)27-20-8-6-5-7-19(20)24(25)26/h5-12H,23H2,1-4H3.
What are the key properties of 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline?
2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline has a molecular weight of 362.43 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline is sourced from PubChem (CID 171129692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).