N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline

C16H20N2 — CID 167206818

IUPACN-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline
SMILESC=CC/C=C(\C=C/C)C(/C)=N/Nc1ccccc1
InChIInChI=1S/C16H20N2/c1-4-6-11-15(10-5-2)14(3)17-18-16-12-8-7-9-13-16/h4-5,7-13,18H,1,6H2,2-3H3/b10-5-,15-11+,17-14+
InChIKeyUPBWCOGDGSSVGM-YHBMQDMVSA-N
MW240.35 g/mol
LogP4.55
Rot. Bonds6

About N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline

N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline (PubChem CID 167206818) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline
PubChem CID167206818
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC NameN-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline
SMILESC=CC/C=C(\C=C/C)C(/C)=N/Nc1ccccc1
InChIInChI=1S/C16H20N2/c1-4-6-11-15(10-5-2)14(3)17-18-16-12-8-7-9-13-16/h4-5,7-13,18H,1,6H2,2-3H3/b10-5-,15-11+,17-14+
InChIKeyUPBWCOGDGSSVGM-YHBMQDMVSA-N
XLogP4.55
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Carbonyl cyanide phenylhydrazone
CID 67541
2-Propanone, 2-phenylhydrazone
CID 66026
3-[1-(Phenyl-hydrazono)-ethyl]-phenylamine
CID 9589800
2-Butanone, 3-methyl-, 2-phenylhydrazone
CID 9576162
2-Butanone, 2-phenylhydrazone
CID 9576180
Benzalacetophenone phenylhydrazone
CID 5716958
2'-Aminoacetophenone phenylhydrazone
CID 9654732
2,3-Butanedione bis(phenylhydrazone)
CID 9613832
2,3-Butanedione mono(phenyl hydrazone)
CID 5937514
Acetaldehyde, phenylhydrazone
CID 6537404
2-Propenal, phenylhydrazone
CID 9561609
N-[3-(phenylhydrazinylidene)butan-2-ylideneamino]aniline
CID 230287

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline?
The IUPAC name of N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline (CID 167206818) is N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline is C=CC/C=C(\C=C/C)C(/C)=N/Nc1ccccc1.
What is the InChIKey of N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline?
The InChIKey is UPBWCOGDGSSVGM-YHBMQDMVSA-N. The full InChI is InChI=1S/C16H20N2/c1-4-6-11-15(10-5-2)14(3)17-18-16-12-8-7-9-13-16/h4-5,7-13,18H,1,6H2,2-3H3/b10-5-,15-11+,17-14+.
What are the key properties of N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline?
N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline has a molecular weight of 240.35 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3E)-3-[(Z)-prop-1-enyl]hepta-3,6-dien-2-ylidene]amino]aniline is sourced from PubChem (CID 167206818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).