N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline

C21H25NO — CID 59296852

IUPACN,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
SMILESCCN(CC)c1ccc(/C=C/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25NO/c1-4-22(5-2)20-14-10-18(11-15-20)8-6-7-9-19-12-16-21(23-3)17-13-19/h6-17H,4-5H2,1-3H3/b8-6+,9-7+
InChIKeyDIOXMXHDQJCSKK-CDJQDVQCSA-N
MW307.44 g/mol
LogP5.27
Rot. Bonds7

About N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline

N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline (PubChem CID 59296852) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
PubChem CID59296852
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC NameN,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
SMILESCCN(CC)c1ccc(/C=C/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25NO/c1-4-22(5-2)20-14-10-18(11-15-20)8-6-7-9-19-12-16-21(23-3)17-13-19/h6-17H,4-5H2,1-3H3/b8-6+,9-7+
InChIKeyDIOXMXHDQJCSKK-CDJQDVQCSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
(E)-N-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 100509478
N,N-diethyl-4-[(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]aniline
CID 143246980
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 177390544
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
CID 101396307

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline?
The IUPAC name of N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline (CID 59296852) is N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline is CCN(CC)c1ccc(/C=C/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline?
The InChIKey is DIOXMXHDQJCSKK-CDJQDVQCSA-N. The full InChI is InChI=1S/C21H25NO/c1-4-22(5-2)20-14-10-18(11-15-20)8-6-7-9-19-12-16-21(23-3)17-13-19/h6-17H,4-5H2,1-3H3/b8-6+,9-7+.
What are the key properties of N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline?
N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline has a molecular weight of 307.44 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline is sourced from PubChem (CID 59296852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).