6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile

C16H13N3 — CID 75390358

IUPAC6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile
SMILESC#CCC(Nc1ccc(C#N)cn1)c1ccccc1
InChIInChI=1S/C16H13N3/c1-2-6-15(14-7-4-3-5-8-14)19-16-10-9-13(11-17)12-18-16/h1,3-5,7-10,12,15H,6H2,(H,18,19)
InChIKeyWGSQARYKDPGPNM-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.13
Rot. Bonds4

About 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile

6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile (PubChem CID 75390358) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile
PubChem CID75390358
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile
SMILESC#CCC(Nc1ccc(C#N)cn1)c1ccccc1
InChIInChI=1S/C16H13N3/c1-2-6-15(14-7-4-3-5-8-14)19-16-10-9-13(11-17)12-18-16/h1,3-5,7-10,12,15H,6H2,(H,18,19)
InChIKeyWGSQARYKDPGPNM-UHFFFAOYSA-N
XLogP3.13
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3,3-diphenylpropylamino)pyridine-3-carbonitrile
CID 52545859
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
6-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]pyridine-3-carbonitrile
CID 133400309
6-(4-methylpentan-2-ylamino)pyridine-3-carbonitrile
CID 43372308
2-[(2-hydroxy-1-phenylethyl)amino]pyridine-4-carbonitrile
CID 63183198
6-[1-(benzenesulfonyl)butan-2-ylamino]pyridine-3-carbonitrile
CID 122150706
2-[(5-cyano-2-pyridinyl)amino]-N-(cyclohexylmethyl)-2-phenylacetamide
CID 68965090
6-[5-(diethylamino)pentan-2-ylamino]pyridine-3-carbonitrile
CID 24692421
6-[(4-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carbonitrile
CID 115643963
N-(5-cyano-2-pyridinyl)-2-phenylacetamide
CID 62355347
6-[[(2S)-1-hydroxybutan-2-yl]amino]pyridine-3-carbonitrile
CID 51681205

Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile?
The IUPAC name of 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile (CID 75390358) is 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile?
The canonical SMILES for 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile is C#CCC(Nc1ccc(C#N)cn1)c1ccccc1.
What is the InChIKey of 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile?
The InChIKey is WGSQARYKDPGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-2-6-15(14-7-4-3-5-8-14)19-16-10-9-13(11-17)12-18-16/h1,3-5,7-10,12,15H,6H2,(H,18,19).
What are the key properties of 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile?
6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylbut-3-ynylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 75390358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).