N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline

C13H14IN — CID 170206355

IUPACN-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
SMILESC=C/C=C\C=C(/C)N(I)c1ccccc1
InChIInChI=1S/C13H14IN/c1-3-4-6-9-12(2)15(14)13-10-7-5-8-11-13/h3-11H,1H2,2H3/b6-4-,12-9+
InChIKeyQVUZTUDECCXLOU-YWYLEKLXSA-N
MW311.17 g/mol
LogP4.49
Rot. Bonds4

About N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline

N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline (PubChem CID 170206355) has the molecular formula C13H14IN and a molecular weight of 311.17 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
PubChem CID170206355
Molecular FormulaC13H14IN
Molecular Weight311.17 g/mol
Exact Mass311.02
IUPAC NameN-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
SMILESC=C/C=C\C=C(/C)N(I)c1ccccc1
InChIInChI=1S/C13H14IN/c1-3-4-6-9-12(2)15(14)13-10-7-5-8-11-13/h3-11H,1H2,2H3/b6-4-,12-9+
InChIKeyQVUZTUDECCXLOU-YWYLEKLXSA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,4-diphenylaniline
CID 88961504
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 89229629
ethane;ethene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[(2E)-penta-2,4-dien-2-yl]aniline;propane
CID 144687223
ethane;[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxybenzene
CID 143117952
[(1E,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]benzene
CID 143083537
3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine
CID 166867609
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine
CID 89267306
(2E,4E)-hepta-2,4,6-trien-2-ol
CID 173388700
(3Z,5E)-6,7-difluorohepta-1,3,5-triene;ethane;fluorobenzene
CID 143612069
N-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-5-yl]-N-phenylaniline
CID 59889814
9-hepta-2,4,6-trien-2-ylcarbazole
CID 123951292
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfonyl-2-methylbenzene
CID 142168193

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline?
The IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline (CID 170206355) is N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline is C=C/C=C\C=C(/C)N(I)c1ccccc1.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline?
The InChIKey is QVUZTUDECCXLOU-YWYLEKLXSA-N. The full InChI is InChI=1S/C13H14IN/c1-3-4-6-9-12(2)15(14)13-10-7-5-8-11-13/h3-11H,1H2,2H3/b6-4-,12-9+.
What are the key properties of N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline?
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline has a molecular weight of 311.17 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline is sourced from PubChem (CID 170206355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).