3-[3-(butylamino)pyrazin-2-yl]benzaldehyde

C15H17N3O — CID 46947914

IUPAC3-[3-(butylamino)pyrazin-2-yl]benzaldehyde
SMILESCCCCNc1nccnc1-c1cccc(C=O)c1
InChIInChI=1S/C15H17N3O/c1-2-3-7-17-15-14(16-8-9-18-15)13-6-4-5-12(10-13)11-19/h4-6,8-11H,2-3,7H2,1H3,(H,17,18)
InChIKeyAMJSDUWLLFIXMQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.17
Rot. Bonds6

About 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde

3-[3-(butylamino)pyrazin-2-yl]benzaldehyde (PubChem CID 46947914) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[3-(butylamino)pyrazin-2-yl]benzaldehyde
PubChem CID46947914
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name3-[3-(butylamino)pyrazin-2-yl]benzaldehyde
SMILESCCCCNc1nccnc1-c1cccc(C=O)c1
InChIInChI=1S/C15H17N3O/c1-2-3-7-17-15-14(16-8-9-18-15)13-6-4-5-12(10-13)11-19/h4-6,8-11H,2-3,7H2,1H3,(H,17,18)
InChIKeyAMJSDUWLLFIXMQ-UHFFFAOYSA-N
XLogP3.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde?
The IUPAC name of 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde (CID 46947914) is 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde.
What is the SMILES notation for 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde?
The canonical SMILES for 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde is CCCCNc1nccnc1-c1cccc(C=O)c1.
What is the InChIKey of 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde?
The InChIKey is AMJSDUWLLFIXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-3-7-17-15-14(16-8-9-18-15)13-6-4-5-12(10-13)11-19/h4-6,8-11H,2-3,7H2,1H3,(H,17,18).
What are the key properties of 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde?
3-[3-(butylamino)pyrazin-2-yl]benzaldehyde has a molecular weight of 255.32 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)pyrazin-2-yl]benzaldehyde is sourced from PubChem (CID 46947914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).