4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile

C11H11N3 — CID 114416679

IUPAC4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile
SMILESC#CC(C)NCc1ccnc(C#N)c1
InChIInChI=1S/C11H11N3/c1-3-9(2)14-8-10-4-5-13-11(6-10)7-12/h1,4-6,9,14H,8H2,2H3
InChIKeySGGPZMLIDLHQJL-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.06
Rot. Bonds3

About 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile

4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile (PubChem CID 114416679) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile
PubChem CID114416679
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile
SMILESC#CC(C)NCc1ccnc(C#N)c1
InChIInChI=1S/C11H11N3/c1-3-9(2)14-8-10-4-5-13-11(6-10)7-12/h1,4-6,9,14H,8H2,2H3
InChIKeySGGPZMLIDLHQJL-UHFFFAOYSA-N
XLogP1.06
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile (CID 114416679) is 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile is C#CC(C)NCc1ccnc(C#N)c1.
What is the InChIKey of 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile?
The InChIKey is SGGPZMLIDLHQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-3-9(2)14-8-10-4-5-13-11(6-10)7-12/h1,4-6,9,14H,8H2,2H3.
What are the key properties of 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile?
4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-3-yn-2-ylamino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 114416679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).