N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane

C16H27N3 — CID 143067777

IUPACN-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane
SMILESC=C/C=C/N(N=C)c1ccc(CC)cn1.CC.CC
InChIInChI=1S/C12H15N3.2C2H6/c1-4-6-9-15(13-3)12-8-7-11(5-2)10-14-12;2*1-2/h4,6-10H,1,3,5H2,2H3;2*1-2H3/b9-6+;;
InChIKeyWPDKWJVPIYJVFB-SWSRPJROSA-N
MW261.41 g/mol
LogP4.82
Rot. Bonds5

About N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane

N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane (PubChem CID 143067777) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane
PubChem CID143067777
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane
SMILESC=C/C=C/N(N=C)c1ccc(CC)cn1.CC.CC
InChIInChI=1S/C12H15N3.2C2H6/c1-4-6-9-15(13-3)12-8-7-11(5-2)10-14-12;2*1-2/h4,6-10H,1,3,5H2,2H3;2*1-2H3/b9-6+;;
InChIKeyWPDKWJVPIYJVFB-SWSRPJROSA-N
XLogP4.82
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-ethyl-2-pyridinyl)-1-[(Z)-prop-1-enyl]hydrazine
CID 143067752
5-ethyl-N-[(Z)-ethylideneamino]-N-[(1E)-2-methylbuta-1,3-dienyl]pyridin-2-amine
CID 143241239
N-(methylideneamino)-5-[2-(propan-2-ylideneamino)ethyl]-N-[(Z)-prop-1-enyl]pyridin-2-amine
CID 143324238
N-ethenyl-N-(methylideneamino)-5-propylpyrimidin-2-amine
CID 135190134
5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine
CID 177047395
N,5-diethyl-N-(2-methoxyethyl)pyridin-2-amine
CID 170641269
5-(bromomethyl)-N-methyl-N-pentan-3-ylpyridin-2-amine
CID 107080438
(5-ethyl-2-pyridinyl) hypoiodite
CID 67989339
ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
CID 143259588
N,N-dimethyl-5-propylpyridin-2-amine
CID 23544386
1-ethyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]benzene
CID 144660679
1,4-diethylbenzene;ethane
CID 91207141

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane (CID 143067777) is N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane is C=C/C=C/N(N=C)c1ccc(CC)cn1.CC.CC.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane?
The InChIKey is WPDKWJVPIYJVFB-SWSRPJROSA-N. The full InChI is InChI=1S/C12H15N3.2C2H6/c1-4-6-9-15(13-3)12-8-7-11(5-2)10-14-12;2*1-2/h4,6-10H,1,3,5H2,2H3;2*1-2H3/b9-6+;;.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane?
N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane has a molecular weight of 261.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-5-ethyl-N-(methylideneamino)pyridin-2-amine;ethane is sourced from PubChem (CID 143067777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).