N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline

C20H24N2O2 — CID 67941461

IUPACN-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
SMILESCCCCN(CC)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N2O2/c1-3-5-16-21(4-2)19-12-8-17(9-13-19)6-7-18-10-14-20(15-11-18)22(23)24/h6-15H,3-5,16H2,1-2H3
InChIKeyFBPZGFPUSMUEGY-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.39
Rot. Bonds8

About N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline

N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline (PubChem CID 67941461) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline.

Molecular Properties

Compound NameN-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
PubChem CID67941461
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC NameN-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
SMILESCCCCN(CC)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N2O2/c1-3-5-16-21(4-2)19-12-8-17(9-13-19)6-7-18-10-14-20(15-11-18)22(23)24/h6-15H,3-5,16H2,1-2H3
InChIKeyFBPZGFPUSMUEGY-UHFFFAOYSA-N
XLogP5.39
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol
CID 123457126
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
(N-ethyl-4-nitroanilino)methanol
CID 19938996
5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
CID 59926070
4-(dibutylamino)benzaldehyde
CID 605391
N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
CID 23774723
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441
4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
CID 88517535

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline?
The IUPAC name of N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline (CID 67941461) is N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline.
What is the SMILES notation for N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline?
The canonical SMILES for N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline is CCCCN(CC)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline?
The InChIKey is FBPZGFPUSMUEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-5-16-21(4-2)19-12-8-17(9-13-19)6-7-18-10-14-20(15-11-18)22(23)24/h6-15H,3-5,16H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline?
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline has a molecular weight of 324.42 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline is sourced from PubChem (CID 67941461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).