2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine

C9H13N3 — CID 123981516

IUPAC2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine
SMILES[H]/N=C/C(/C=N/C)C1=CCCN=C1
InChIInChI=1S/C9H13N3/c1-11-6-9(5-10)8-3-2-4-12-7-8/h3,5-7,9-10H,2,4H2,1H3/b10-5+,11-6+
InChIKeyDADPEISFIITFBV-YOYBCKCWSA-N
MW163.22 g/mol
LogP1.35
Rot. Bonds3

About 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine

2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine (PubChem CID 123981516) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine.

Molecular Properties

Compound Name2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine
PubChem CID123981516
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine
SMILES[H]/N=C/C(/C=N/C)C1=CCCN=C1
InChIInChI=1S/C9H13N3/c1-11-6-9(5-10)8-3-2-4-12-7-8/h3,5-7,9-10H,2,4H2,1H3/b10-5+,11-6+
InChIKeyDADPEISFIITFBV-YOYBCKCWSA-N
XLogP1.35
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine?
The IUPAC name of 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine (CID 123981516) is 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine.
What is the SMILES notation for 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine?
The canonical SMILES for 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine is [H]/N=C/C(/C=N/C)C1=CCCN=C1.
What is the InChIKey of 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine?
The InChIKey is DADPEISFIITFBV-YOYBCKCWSA-N. The full InChI is InChI=1S/C9H13N3/c1-11-6-9(5-10)8-3-2-4-12-7-8/h3,5-7,9-10H,2,4H2,1H3/b10-5+,11-6+.
What are the key properties of 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine?
2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine has a molecular weight of 163.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydropyridin-5-yl)-N'-methylpropane-1,3-diimine is sourced from PubChem (CID 123981516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).