4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline

C21H25N3O4 — CID 88517520

IUPAC4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
SMILESCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-3-4-5-6-15-22-19-12-9-17(10-13-19)7-8-18-11-14-20(23(25)26)21(16-18)24(27)28/h7-14,16,22H,2-6,15H2,1H3
InChIKeyIMRVTZNWYPCQSA-UHFFFAOYSA-N
MW383.45 g/mol
LogP6.06
Rot. Bonds11

About 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline

4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline (PubChem CID 88517520) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline.

Molecular Properties

Compound Name4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
PubChem CID88517520
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
SMILESCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-3-4-5-6-15-22-19-12-9-17(10-13-19)7-8-18-11-14-20(23(25)26)21(16-18)24(27)28/h7-14,16,22H,2-6,15H2,1H3
InChIKeyIMRVTZNWYPCQSA-UHFFFAOYSA-N
XLogP6.06
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 67930523
2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
CID 67930433
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
CID 88517615
3-methyl-4-nitro-N-octylaniline
CID 55191806
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
CID 88517535
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
(E)-3-[4-(tetradecylamino)phenyl]prop-2-enal
CID 88747551
4-(nonadecylamino)benzaldehyde
CID 20556317
1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine
CID 88517510

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline?
The IUPAC name of 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline (CID 88517520) is 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline.
What is the SMILES notation for 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline?
The canonical SMILES for 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline is CCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline?
The InChIKey is IMRVTZNWYPCQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-3-4-5-6-15-22-19-12-9-17(10-13-19)7-8-18-11-14-20(23(25)26)21(16-18)24(27)28/h7-14,16,22H,2-6,15H2,1H3.
What are the key properties of 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline?
4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline has a molecular weight of 383.45 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline is sourced from PubChem (CID 88517520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).