N-[(1E,3E)-hexa-1,3,5-trienyl]aniline

C12H13N — CID 88563341

IUPACN-[(1E,3E)-hexa-1,3,5-trienyl]aniline
SMILESC=C/C=C/C=C/Nc1ccccc1
InChIInChI=1S/C12H13N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h2-11,13H,1H2/b4-3+,11-8+
InChIKeyDLHGDTFAJGFKJR-GJIPYRLRSA-N
MW171.24 g/mol
LogP3.35
Rot. Bonds4

About N-[(1E,3E)-hexa-1,3,5-trienyl]aniline

N-[(1E,3E)-hexa-1,3,5-trienyl]aniline (PubChem CID 88563341) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is N-[(1E,3E)-hexa-1,3,5-trienyl]aniline.

Molecular Properties

Compound NameN-[(1E,3E)-hexa-1,3,5-trienyl]aniline
PubChem CID88563341
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC NameN-[(1E,3E)-hexa-1,3,5-trienyl]aniline
SMILESC=C/C=C/C=C/Nc1ccccc1
InChIInChI=1S/C12H13N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h2-11,13H,1H2/b4-3+,11-8+
InChIKeyDLHGDTFAJGFKJR-GJIPYRLRSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-hexa-1,3,5-trienyl]aniline?
The IUPAC name of N-[(1E,3E)-hexa-1,3,5-trienyl]aniline (CID 88563341) is N-[(1E,3E)-hexa-1,3,5-trienyl]aniline.
What is the SMILES notation for N-[(1E,3E)-hexa-1,3,5-trienyl]aniline?
The canonical SMILES for N-[(1E,3E)-hexa-1,3,5-trienyl]aniline is C=C/C=C/C=C/Nc1ccccc1.
What is the InChIKey of N-[(1E,3E)-hexa-1,3,5-trienyl]aniline?
The InChIKey is DLHGDTFAJGFKJR-GJIPYRLRSA-N. The full InChI is InChI=1S/C12H13N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h2-11,13H,1H2/b4-3+,11-8+.
What are the key properties of N-[(1E,3E)-hexa-1,3,5-trienyl]aniline?
N-[(1E,3E)-hexa-1,3,5-trienyl]aniline has a molecular weight of 171.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-hexa-1,3,5-trienyl]aniline is sourced from PubChem (CID 88563341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).