3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine

C11H16N2 — CID 135254531

IUPAC3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine
SMILES[H]/N=C(\C=C(C)C)C1=CN=C(C)CC1
InChIInChI=1S/C11H16N2/c1-8(2)6-11(12)10-5-4-9(3)13-7-10/h6-7,12H,4-5H2,1-3H3/b12-11+
InChIKeyYKQRODGZBQWKDK-VAWYXSNFSA-N
MW176.26 g/mol
LogP3.11
Rot. Bonds2

About 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine

3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine (PubChem CID 135254531) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine
PubChem CID135254531
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine
SMILES[H]/N=C(\C=C(C)C)C1=CN=C(C)CC1
InChIInChI=1S/C11H16N2/c1-8(2)6-11(12)10-5-4-9(3)13-7-10/h6-7,12H,4-5H2,1-3H3/b12-11+
InChIKeyYKQRODGZBQWKDK-VAWYXSNFSA-N
XLogP3.11
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine?
The IUPAC name of 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine (CID 135254531) is 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine.
What is the SMILES notation for 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine?
The canonical SMILES for 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine is [H]/N=C(\C=C(C)C)C1=CN=C(C)CC1.
What is the InChIKey of 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine?
The InChIKey is YKQRODGZBQWKDK-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H16N2/c1-8(2)6-11(12)10-5-4-9(3)13-7-10/h6-7,12H,4-5H2,1-3H3/b12-11+.
What are the key properties of 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine?
3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine has a molecular weight of 176.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-3,4-dihydropyridin-5-yl)but-2-en-1-imine is sourced from PubChem (CID 135254531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).