2-(3-propoxypropylamino)pyridine-3-carbonitrile

C12H17N3O — CID 82941891

IUPAC2-(3-propoxypropylamino)pyridine-3-carbonitrile
SMILESCCCOCCCNc1ncccc1C#N
InChIInChI=1S/C12H17N3O/c1-2-8-16-9-4-7-15-12-11(10-13)5-3-6-14-12/h3,5-6H,2,4,7-9H2,1H3,(H,14,15)
InChIKeyVRKCWGYPSATCPP-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.18
Rot. Bonds7

About 2-(3-propoxypropylamino)pyridine-3-carbonitrile

2-(3-propoxypropylamino)pyridine-3-carbonitrile (PubChem CID 82941891) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(3-propoxypropylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-propoxypropylamino)pyridine-3-carbonitrile
PubChem CID82941891
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-(3-propoxypropylamino)pyridine-3-carbonitrile
SMILESCCCOCCCNc1ncccc1C#N
InChIInChI=1S/C12H17N3O/c1-2-8-16-9-4-7-15-12-11(10-13)5-3-6-14-12/h3,5-6H,2,4,7-9H2,1H3,(H,14,15)
InChIKeyVRKCWGYPSATCPP-UHFFFAOYSA-N
XLogP2.18
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-propoxypropylamino)pyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-butoxyethylamino)pyridine-3-carbonitrile
CID 61175093
2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 17221189
1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine
CID 75533381
1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 75533380
4-methyl-2-(3-propoxypropylamino)pyridine-3-carbonitrile
CID 82941151
2-(3-methylsulfanylpropylamino)pyridine-3-carbonitrile
CID 63965471
3-(3-propoxypropylamino)pyridine-4-carbonitrile
CID 82942075
2-(2-phenylmethoxyethylamino)pyridine-3-carbonitrile
CID 154733870
tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
[2-(3-butoxypropylamino)-3-pyridinyl]methanol
CID 82341843
N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide
CID 51892007

Frequently Asked Questions

What is the IUPAC name of 2-(3-propoxypropylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-propoxypropylamino)pyridine-3-carbonitrile (CID 82941891) is 2-(3-propoxypropylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-propoxypropylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-propoxypropylamino)pyridine-3-carbonitrile is CCCOCCCNc1ncccc1C#N.
What is the InChIKey of 2-(3-propoxypropylamino)pyridine-3-carbonitrile?
The InChIKey is VRKCWGYPSATCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-8-16-9-4-7-15-12-11(10-13)5-3-6-14-12/h3,5-6H,2,4,7-9H2,1H3,(H,14,15).
What are the key properties of 2-(3-propoxypropylamino)pyridine-3-carbonitrile?
2-(3-propoxypropylamino)pyridine-3-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propoxypropylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 82941891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).