3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile

C12H19N5 — CID 82817310

IUPAC3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile
SMILESCN(C)CCCCNc1nccc(C#N)c1N
InChIInChI=1S/C12H19N5/c1-17(2)8-4-3-6-15-12-11(14)10(9-13)5-7-16-12/h5,7H,3-4,6,8,14H2,1-2H3,(H,15,16)
InChIKeyGMZPSAKSCYUBJV-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.29
Rot. Bonds6

About 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile

3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile (PubChem CID 82817310) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile
PubChem CID82817310
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile
SMILESCN(C)CCCCNc1nccc(C#N)c1N
InChIInChI=1S/C12H19N5/c1-17(2)8-4-3-6-15-12-11(14)10(9-13)5-7-16-12/h5,7H,3-4,6,8,14H2,1-2H3,(H,15,16)
InChIKeyGMZPSAKSCYUBJV-UHFFFAOYSA-N
XLogP1.29
TPSA77.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile?
The IUPAC name of 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile (CID 82817310) is 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile?
The canonical SMILES for 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile is CN(C)CCCCNc1nccc(C#N)c1N.
What is the InChIKey of 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile?
The InChIKey is GMZPSAKSCYUBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-17(2)8-4-3-6-15-12-11(14)10(9-13)5-7-16-12/h5,7H,3-4,6,8,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile?
3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile has a molecular weight of 233.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 82817310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).