1-pyridin-4-ylbutan-1-imine

C9H12N2 — CID 59020939

IUPAC1-pyridin-4-ylbutan-1-imine
SMILES[H]/N=C(\CCC)c1ccncc1
InChIInChI=1S/C9H12N2/c1-2-3-9(10)8-4-6-11-7-5-8/h4-7,10H,2-3H2,1H3/b10-9+
InChIKeyVCUPIODPMUFTJS-MDZDMXLPSA-N
MW148.21 g/mol
LogP2.25
Rot. Bonds3

About 1-pyridin-4-ylbutan-1-imine

1-pyridin-4-ylbutan-1-imine (PubChem CID 59020939) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-pyridin-4-ylbutan-1-imine.

Molecular Properties

Compound Name1-pyridin-4-ylbutan-1-imine
PubChem CID59020939
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-pyridin-4-ylbutan-1-imine
SMILES[H]/N=C(\CCC)c1ccncc1
InChIInChI=1S/C9H12N2/c1-2-3-9(10)8-4-6-11-7-5-8/h4-7,10H,2-3H2,1H3/b10-9+
InChIKeyVCUPIODPMUFTJS-MDZDMXLPSA-N
XLogP2.25
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.25
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 1-pyridin-4-ylbutan-1-imine?
The IUPAC name of 1-pyridin-4-ylbutan-1-imine (CID 59020939) is 1-pyridin-4-ylbutan-1-imine.
What is the SMILES notation for 1-pyridin-4-ylbutan-1-imine?
The canonical SMILES for 1-pyridin-4-ylbutan-1-imine is [H]/N=C(\CCC)c1ccncc1.
What is the InChIKey of 1-pyridin-4-ylbutan-1-imine?
The InChIKey is VCUPIODPMUFTJS-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-3-9(10)8-4-6-11-7-5-8/h4-7,10H,2-3H2,1H3/b10-9+.
What are the key properties of 1-pyridin-4-ylbutan-1-imine?
1-pyridin-4-ylbutan-1-imine has a molecular weight of 148.21 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylbutan-1-imine is sourced from PubChem (CID 59020939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).