N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline

C18H21N — CID 163504442

IUPACN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline
SMILESC=C/C=C\C(=C/C)N(/C(C=C)=C/C)c1ccccc1
InChIInChI=1S/C18H21N/c1-5-9-13-17(8-4)19(16(6-2)7-3)18-14-11-10-12-15-18/h5-15H,1-2H2,3-4H3/b13-9-,16-7+,17-8+
InChIKeyCXKMZNOZERMAFE-WHIAADSYSA-N
MW251.37 g/mol
LogP5.23
Rot. Bonds6

About N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline

N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline (PubChem CID 163504442) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline
PubChem CID163504442
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline
SMILESC=C/C=C\C(=C/C)N(/C(C=C)=C/C)c1ccccc1
InChIInChI=1S/C18H21N/c1-5-9-13-17(8-4)19(16(6-2)7-3)18-14-11-10-12-15-18/h5-15H,1-2H2,3-4H3/b13-9-,16-7+,17-8+
InChIKeyCXKMZNOZERMAFE-WHIAADSYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
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-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline?
The IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline (CID 163504442) is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline is C=C/C=C\C(=C/C)N(/C(C=C)=C/C)c1ccccc1.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline?
The InChIKey is CXKMZNOZERMAFE-WHIAADSYSA-N. The full InChI is InChI=1S/C18H21N/c1-5-9-13-17(8-4)19(16(6-2)7-3)18-14-11-10-12-15-18/h5-15H,1-2H2,3-4H3/b13-9-,16-7+,17-8+.
What are the key properties of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline?
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline has a molecular weight of 251.37 g/mol, XLogP of 5.23, 6 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-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline is sourced from PubChem (CID 163504442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).