N-pyridin-3-ylbutan-1-imine

C9H12N2 — CID 18352171

IUPACN-pyridin-3-ylbutan-1-imine
SMILESCCC/C=N/c1cccnc1
InChIInChI=1S/C9H12N2/c1-2-3-7-11-9-5-4-6-10-8-9/h4-8H,2-3H2,1H3/b11-7+
InChIKeyPEOTVTFLQIJNOR-YRNVUSSQSA-N
MW148.21 g/mol
LogP2.58
Rot. Bonds3

About N-pyridin-3-ylbutan-1-imine

N-pyridin-3-ylbutan-1-imine (PubChem CID 18352171) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is N-pyridin-3-ylbutan-1-imine.

Molecular Properties

Compound NameN-pyridin-3-ylbutan-1-imine
PubChem CID18352171
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC NameN-pyridin-3-ylbutan-1-imine
SMILESCCC/C=N/c1cccnc1
InChIInChI=1S/C9H12N2/c1-2-3-7-11-9-5-4-6-10-8-9/h4-8H,2-3H2,1H3/b11-7+
InChIKeyPEOTVTFLQIJNOR-YRNVUSSQSA-N
XLogP2.58
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-pyridin-3-ylbutan-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-ylbutan-1-imine?
The IUPAC name of N-pyridin-3-ylbutan-1-imine (CID 18352171) is N-pyridin-3-ylbutan-1-imine.
What is the SMILES notation for N-pyridin-3-ylbutan-1-imine?
The canonical SMILES for N-pyridin-3-ylbutan-1-imine is CCC/C=N/c1cccnc1.
What is the InChIKey of N-pyridin-3-ylbutan-1-imine?
The InChIKey is PEOTVTFLQIJNOR-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-3-7-11-9-5-4-6-10-8-9/h4-8H,2-3H2,1H3/b11-7+.
What are the key properties of N-pyridin-3-ylbutan-1-imine?
N-pyridin-3-ylbutan-1-imine has a molecular weight of 148.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-ylbutan-1-imine is sourced from PubChem (CID 18352171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).