1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine

C12H16N2 — CID 143660712

IUPAC1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C\C1C=NC=CC1)CC
InChIInChI=1S/C12H16N2/c1-3-11(4-2)8-14-10-12-6-5-7-13-9-12/h3,5,7-10,12H,1,4,6H2,2H3/b11-8+,14-10+
InChIKeyVONBTFSJJSVFPP-CTQAOBCWSA-N
MW188.27 g/mol
LogP3.14
Rot. Bonds4

About 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine

1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine (PubChem CID 143660712) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound Name1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine
PubChem CID143660712
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C\C1C=NC=CC1)CC
InChIInChI=1S/C12H16N2/c1-3-11(4-2)8-14-10-12-6-5-7-13-9-12/h3,5,7-10,12H,1,4,6H2,2H3/b11-8+,14-10+
InChIKeyVONBTFSJJSVFPP-CTQAOBCWSA-N
XLogP3.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine?
The IUPAC name of 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine (CID 143660712) is 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine?
The canonical SMILES for 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine is C=C/C(=C\N=C\C1C=NC=CC1)CC.
What is the InChIKey of 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine?
The InChIKey is VONBTFSJJSVFPP-CTQAOBCWSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-11(4-2)8-14-10-12-6-5-7-13-9-12/h3,5,7-10,12H,1,4,6H2,2H3/b11-8+,14-10+.
What are the key properties of 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine?
1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine has a molecular weight of 188.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydropyridin-3-yl)-N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 143660712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).