5-tert-butyl-2-(4-nitrophenoxy)aniline

C16H18N2O3 — CID 8002852

IUPAC5-tert-butyl-2-(4-nitrophenoxy)aniline
SMILESCC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(N)c1
InChIInChI=1S/C16H18N2O3/c1-16(2,3)11-4-9-15(14(17)10-11)21-13-7-5-12(6-8-13)18(19)20/h4-10H,17H2,1-3H3
InChIKeyRRZALSGJUUTAQM-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.27
Rot. Bonds3

About 5-tert-butyl-2-(4-nitrophenoxy)aniline

5-tert-butyl-2-(4-nitrophenoxy)aniline (PubChem CID 8002852) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-nitrophenoxy)aniline.

Molecular Properties

Compound Name5-tert-butyl-2-(4-nitrophenoxy)aniline
PubChem CID8002852
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-tert-butyl-2-(4-nitrophenoxy)aniline
SMILESCC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(N)c1
InChIInChI=1S/C16H18N2O3/c1-16(2,3)11-4-9-15(14(17)10-11)21-13-7-5-12(6-8-13)18(19)20/h4-10H,17H2,1-3H3
InChIKeyRRZALSGJUUTAQM-UHFFFAOYSA-N
XLogP4.27
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.27
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

2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine
CID 170864583
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
CID 145044874
2-(4-tert-butylphenoxy)-5-fluoroaniline
CID 26189672
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-nitrophenoxy)aniline?
The IUPAC name of 5-tert-butyl-2-(4-nitrophenoxy)aniline (CID 8002852) is 5-tert-butyl-2-(4-nitrophenoxy)aniline.
What is the SMILES notation for 5-tert-butyl-2-(4-nitrophenoxy)aniline?
The canonical SMILES for 5-tert-butyl-2-(4-nitrophenoxy)aniline is CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(N)c1.
What is the InChIKey of 5-tert-butyl-2-(4-nitrophenoxy)aniline?
The InChIKey is RRZALSGJUUTAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2,3)11-4-9-15(14(17)10-11)21-13-7-5-12(6-8-13)18(19)20/h4-10H,17H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(4-nitrophenoxy)aniline?
5-tert-butyl-2-(4-nitrophenoxy)aniline has a molecular weight of 286.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-nitrophenoxy)aniline is sourced from PubChem (CID 8002852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).