4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline

C18H22N2 — CID 144942639

IUPAC4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline
SMILESC=C/C=C/c1ccc(N)cc1.CCc1ccc(N)cc1
InChIInChI=1S/C10H11N.C8H11N/c1-2-3-4-9-5-7-10(11)8-6-9;1-2-7-3-5-8(9)6-4-7/h2-8H,1,11H2;3-6H,2,9H2,1H3/b4-3+;
InChIKeyOHXFTTHSASFSAU-BJILWQEISA-N
MW266.39 g/mol
LogP4.30
Rot. Bonds3

About 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline

4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline (PubChem CID 144942639) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline.

Molecular Properties

Compound Name4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline
PubChem CID144942639
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline
SMILESC=C/C=C/c1ccc(N)cc1.CCc1ccc(N)cc1
InChIInChI=1S/C10H11N.C8H11N/c1-2-3-4-9-5-7-10(11)8-6-9;1-2-7-3-5-8(9)6-4-7/h2-8H,1,11H2;3-6H,2,9H2,1H3/b4-3+;
InChIKeyOHXFTTHSASFSAU-BJILWQEISA-N
XLogP4.30
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline?
The IUPAC name of 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline (CID 144942639) is 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline.
What is the SMILES notation for 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline?
The canonical SMILES for 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline is C=C/C=C/c1ccc(N)cc1.CCc1ccc(N)cc1.
What is the InChIKey of 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline?
The InChIKey is OHXFTTHSASFSAU-BJILWQEISA-N. The full InChI is InChI=1S/C10H11N.C8H11N/c1-2-3-4-9-5-7-10(11)8-6-9;1-2-7-3-5-8(9)6-4-7/h2-8H,1,11H2;3-6H,2,9H2,1H3/b4-3+;.
What are the key properties of 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline?
4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline has a molecular weight of 266.39 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline is sourced from PubChem (CID 144942639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).