N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline

C16H17N — CID 155273874

IUPACN-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline
SMILESC1=CC(/C=C\C=C\Nc2ccccc2)=CCC1
InChIInChI=1S/C16H17N/c1-3-9-15(10-4-1)11-7-8-14-17-16-12-5-2-6-13-16/h2-3,5-14,17H,1,4H2/b11-7-,14-8+
InChIKeyPVNPSDYVDVYXSM-WIFBXHMDSA-N
MW223.32 g/mol
LogP4.44
Rot. Bonds4

About N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline

N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline (PubChem CID 155273874) has the molecular formula C16H17N and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline.

Molecular Properties

Compound NameN-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline
PubChem CID155273874
Molecular FormulaC16H17N
Molecular Weight223.32 g/mol
Exact Mass223.14
IUPAC NameN-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline
SMILESC1=CC(/C=C\C=C\Nc2ccccc2)=CCC1
InChIInChI=1S/C16H17N/c1-3-9-15(10-4-1)11-7-8-14-17-16-12-5-2-6-13-16/h2-3,5-14,17H,1,4H2/b11-7-,14-8+
InChIKeyPVNPSDYVDVYXSM-WIFBXHMDSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 54.44
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,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline?
The IUPAC name of N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline (CID 155273874) is N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline.
What is the SMILES notation for N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline?
The canonical SMILES for N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline is C1=CC(/C=C\C=C\Nc2ccccc2)=CCC1.
What is the InChIKey of N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline?
The InChIKey is PVNPSDYVDVYXSM-WIFBXHMDSA-N. The full InChI is InChI=1S/C16H17N/c1-3-9-15(10-4-1)11-7-8-14-17-16-12-5-2-6-13-16/h2-3,5-14,17H,1,4H2/b11-7-,14-8+.
What are the key properties of N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline?
N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline has a molecular weight of 223.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline is sourced from PubChem (CID 155273874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).