2-(3-nitro-5-propoxyphenoxy)aniline

C15H16N2O4 — CID 80743976

IUPAC2-(3-nitro-5-propoxyphenoxy)aniline
SMILESCCCOc1cc(Oc2ccccc2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c1-2-7-20-12-8-11(17(18)19)9-13(10-12)21-15-6-4-3-5-14(15)16/h3-6,8-10H,2,7,16H2,1H3
InChIKeyZXACHXRVKBBOEQ-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.76
Rot. Bonds6

About 2-(3-nitro-5-propoxyphenoxy)aniline

2-(3-nitro-5-propoxyphenoxy)aniline (PubChem CID 80743976) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-(3-nitro-5-propoxyphenoxy)aniline.

Molecular Properties

Compound Name2-(3-nitro-5-propoxyphenoxy)aniline
PubChem CID80743976
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-(3-nitro-5-propoxyphenoxy)aniline
SMILESCCCOc1cc(Oc2ccccc2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c1-2-7-20-12-8-11(17(18)19)9-13(10-12)21-15-6-4-3-5-14(15)16/h3-6,8-10H,2,7,16H2,1H3
InChIKeyZXACHXRVKBBOEQ-UHFFFAOYSA-N
XLogP3.76
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitro-2,6-dipropoxyaniline
CID 54333696
3-(2-ethylphenoxy)-5-nitroaniline
CID 80875741
N-[2-(furan-2-yl)ethyl]-3-nitro-5-propoxyaniline
CID 80732757
2-(3-nitro-5-propoxyphenyl)sulfanylphenol
CID 80744300
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
3-(2-chlorophenoxy)-5-nitro-N-propylaniline
CID 80867354

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-5-propoxyphenoxy)aniline?
The IUPAC name of 2-(3-nitro-5-propoxyphenoxy)aniline (CID 80743976) is 2-(3-nitro-5-propoxyphenoxy)aniline.
What is the SMILES notation for 2-(3-nitro-5-propoxyphenoxy)aniline?
The canonical SMILES for 2-(3-nitro-5-propoxyphenoxy)aniline is CCCOc1cc(Oc2ccccc2N)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-5-propoxyphenoxy)aniline?
The InChIKey is ZXACHXRVKBBOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-7-20-12-8-11(17(18)19)9-13(10-12)21-15-6-4-3-5-14(15)16/h3-6,8-10H,2,7,16H2,1H3.
What are the key properties of 2-(3-nitro-5-propoxyphenoxy)aniline?
2-(3-nitro-5-propoxyphenoxy)aniline has a molecular weight of 288.30 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-5-propoxyphenoxy)aniline is sourced from PubChem (CID 80743976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).