ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline

C15H21N3 — CID 171801546

IUPACethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline
SMILESC=CC(=C\C(=C)C)/N=N/c1cccc(N)c1.CC
InChIInChI=1S/C13H15N3.C2H6/c1-4-12(8-10(2)3)15-16-13-7-5-6-11(14)9-13;1-2/h4-9H,1-2,14H2,3H3;1-2H3/b12-8+,16-15+;
InChIKeyOWLNOYHCSFLZDX-GANWOVLMSA-N
MW243.35 g/mol
LogP5.02
Rot. Bonds4

About ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline

ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline (PubChem CID 171801546) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline.

Molecular Properties

Compound Nameethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline
PubChem CID171801546
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Nameethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline
SMILESC=CC(=C\C(=C)C)/N=N/c1cccc(N)c1.CC
InChIInChI=1S/C13H15N3.C2H6/c1-4-12(8-10(2)3)15-16-13-7-5-6-11(14)9-13;1-2/h4-9H,1-2,14H2,3H3;1-2H3/b12-8+,16-15+;
InChIKeyOWLNOYHCSFLZDX-GANWOVLMSA-N
XLogP5.02
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline?
The IUPAC name of ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline (CID 171801546) is ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline.
What is the SMILES notation for ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline?
The canonical SMILES for ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline is C=CC(=C\C(=C)C)/N=N/c1cccc(N)c1.CC.
What is the InChIKey of ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline?
The InChIKey is OWLNOYHCSFLZDX-GANWOVLMSA-N. The full InChI is InChI=1S/C13H15N3.C2H6/c1-4-12(8-10(2)3)15-16-13-7-5-6-11(14)9-13;1-2/h4-9H,1-2,14H2,3H3;1-2H3/b12-8+,16-15+;.
What are the key properties of ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline?
ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline has a molecular weight of 243.35 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline is sourced from PubChem (CID 171801546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).