3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile

C12H15N3 — CID 106188268

IUPAC3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile
SMILESCC(C)=CCNCc1cccnc1C#N
InChIInChI=1S/C12H15N3/c1-10(2)5-7-14-9-11-4-3-6-15-12(11)8-13/h3-6,14H,7,9H2,1-2H3
InChIKeyZMQBHBSTAMTVLR-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.01
Rot. Bonds4

About 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile

3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile (PubChem CID 106188268) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile
PubChem CID106188268
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile
SMILESCC(C)=CCNCc1cccnc1C#N
InChIInChI=1S/C12H15N3/c1-10(2)5-7-14-9-11-4-3-6-15-12(11)8-13/h3-6,14H,7,9H2,1-2H3
InChIKeyZMQBHBSTAMTVLR-UHFFFAOYSA-N
XLogP2.01
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile (CID 106188268) is 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile is CC(C)=CCNCc1cccnc1C#N.
What is the InChIKey of 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile?
The InChIKey is ZMQBHBSTAMTVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-10(2)5-7-14-9-11-4-3-6-15-12(11)8-13/h3-6,14H,7,9H2,1-2H3.
What are the key properties of 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile?
3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 106188268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).