N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline

C26H40N2 — CID 135022494

IUPACN,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline
SMILESCCCCCCn1cccc1/C=C/c1ccc(N(CCCC)CCCC)cc1
InChIInChI=1S/C26H40N2/c1-4-7-10-11-22-28-23-12-13-25(28)17-14-24-15-18-26(19-16-24)27(20-8-5-2)21-9-6-3/h12-19,23H,4-11,20-22H2,1-3H3/b17-14+
InChIKeyJRDHXINOOKDMQI-SAPNQHFASA-N
MW380.62 g/mol
LogP7.65
Rot. Bonds14

About N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline

N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline (PubChem CID 135022494) has the molecular formula C26H40N2 and a molecular weight of 380.62 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline
PubChem CID135022494
Molecular FormulaC26H40N2
Molecular Weight380.62 g/mol
Exact Mass380.32
IUPAC NameN,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline
SMILESCCCCCCn1cccc1/C=C/c1ccc(N(CCCC)CCCC)cc1
InChIInChI=1S/C26H40N2/c1-4-7-10-11-22-28-23-12-13-25(28)17-14-24-15-18-26(19-16-24)27(20-8-5-2)21-9-6-3/h12-19,23H,4-11,20-22H2,1-3H3/b17-14+
InChIKeyJRDHXINOOKDMQI-SAPNQHFASA-N
XLogP7.65
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.65
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 91322161
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline
CID 177403971
4-(dibutylamino)benzaldehyde
CID 605391

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline (CID 135022494) is N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline is CCCCCCn1cccc1/C=C/c1ccc(N(CCCC)CCCC)cc1.
What is the InChIKey of N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline?
The InChIKey is JRDHXINOOKDMQI-SAPNQHFASA-N. The full InChI is InChI=1S/C26H40N2/c1-4-7-10-11-22-28-23-12-13-25(28)17-14-24-15-18-26(19-16-24)27(20-8-5-2)21-9-6-3/h12-19,23H,4-11,20-22H2,1-3H3/b17-14+.
What are the key properties of N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline?
N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline has a molecular weight of 380.62 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline is sourced from PubChem (CID 135022494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).