(1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane

C18H32N2 — CID 176934502

IUPAC(1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane
SMILESC=CC/C=C(\NC(=C)C=C)C1=CCCNC1.CC.CC
InChIInChI=1S/C14H20N2.2C2H6/c1-4-6-9-14(16-12(3)5-2)13-8-7-10-15-11-13;2*1-2/h4-5,8-9,15-16H,1-3,6-7,10-11H2;2*1-2H3/b14-9-;;
InChIKeyIODLPARDBAUNNR-SLYOBIJPSA-N
MW276.47 g/mol
LogP4.71
Rot. Bonds6

About (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane

(1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane (PubChem CID 176934502) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane.

Molecular Properties

Compound Name(1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane
PubChem CID176934502
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name(1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane
SMILESC=CC/C=C(\NC(=C)C=C)C1=CCCNC1.CC.CC
InChIInChI=1S/C14H20N2.2C2H6/c1-4-6-9-14(16-12(3)5-2)13-8-7-10-15-11-13;2*1-2/h4-5,8-9,15-16H,1-3,6-7,10-11H2;2*1-2H3/b14-9-;;
InChIKeyIODLPARDBAUNNR-SLYOBIJPSA-N
XLogP4.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane?
The IUPAC name of (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane (CID 176934502) is (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane.
What is the SMILES notation for (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane?
The canonical SMILES for (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane is C=CC/C=C(\NC(=C)C=C)C1=CCCNC1.CC.CC.
What is the InChIKey of (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane?
The InChIKey is IODLPARDBAUNNR-SLYOBIJPSA-N. The full InChI is InChI=1S/C14H20N2.2C2H6/c1-4-6-9-14(16-12(3)5-2)13-8-7-10-15-11-13;2*1-2/h4-5,8-9,15-16H,1-3,6-7,10-11H2;2*1-2H3/b14-9-;;.
What are the key properties of (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane?
(1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane has a molecular weight of 276.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-buta-1,3-dien-2-yl-1-(1,2,3,6-tetrahydropyridin-5-yl)penta-1,4-dien-1-amine;ethane is sourced from PubChem (CID 176934502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).