N-[(4Z)-hepta-4,6-dien-3-yl]aniline

C13H17N — CID 88908793

IUPACN-[(4Z)-hepta-4,6-dien-3-yl]aniline
SMILESC=C/C=C\C(CC)Nc1ccccc1
InChIInChI=1S/C13H17N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3,5-12,14H,1,4H2,2H3/b9-5-
InChIKeyQGIKPHIYIOBEEX-UITAMQMPSA-N
MW187.29 g/mol
LogP3.62
Rot. Bonds5

About N-[(4Z)-hepta-4,6-dien-3-yl]aniline

N-[(4Z)-hepta-4,6-dien-3-yl]aniline (PubChem CID 88908793) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[(4Z)-hepta-4,6-dien-3-yl]aniline.

Molecular Properties

Compound NameN-[(4Z)-hepta-4,6-dien-3-yl]aniline
PubChem CID88908793
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[(4Z)-hepta-4,6-dien-3-yl]aniline
SMILESC=C/C=C\C(CC)Nc1ccccc1
InChIInChI=1S/C13H17N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3,5-12,14H,1,4H2,2H3/b9-5-
InChIKeyQGIKPHIYIOBEEX-UITAMQMPSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-hepta-4,6-dien-3-yl]aniline?
The IUPAC name of N-[(4Z)-hepta-4,6-dien-3-yl]aniline (CID 88908793) is N-[(4Z)-hepta-4,6-dien-3-yl]aniline.
What is the SMILES notation for N-[(4Z)-hepta-4,6-dien-3-yl]aniline?
The canonical SMILES for N-[(4Z)-hepta-4,6-dien-3-yl]aniline is C=C/C=C\C(CC)Nc1ccccc1.
What is the InChIKey of N-[(4Z)-hepta-4,6-dien-3-yl]aniline?
The InChIKey is QGIKPHIYIOBEEX-UITAMQMPSA-N. The full InChI is InChI=1S/C13H17N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3,5-12,14H,1,4H2,2H3/b9-5-.
What are the key properties of N-[(4Z)-hepta-4,6-dien-3-yl]aniline?
N-[(4Z)-hepta-4,6-dien-3-yl]aniline has a molecular weight of 187.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-hepta-4,6-dien-3-yl]aniline is sourced from PubChem (CID 88908793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).