4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile

C17H19N3 — CID 84598118

IUPAC4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile
SMILESCC(NCCCC#N)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H19N3/c1-14(20-12-3-2-10-18)15-6-8-16(9-7-15)17-5-4-11-19-13-17/h4-9,11,13-14,20H,2-3,12H2,1H3
InChIKeyYFQUBPFXDODSGE-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.70
Rot. Bonds6

About 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile

4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile (PubChem CID 84598118) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile.

Molecular Properties

Compound Name4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile
PubChem CID84598118
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile
SMILESCC(NCCCC#N)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H19N3/c1-14(20-12-3-2-10-18)15-6-8-16(9-7-15)17-5-4-11-19-13-17/h4-9,11,13-14,20H,2-3,12H2,1H3
InChIKeyYFQUBPFXDODSGE-UHFFFAOYSA-N
XLogP3.70
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile?
The IUPAC name of 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile (CID 84598118) is 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile.
What is the SMILES notation for 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile?
The canonical SMILES for 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile is CC(NCCCC#N)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile?
The InChIKey is YFQUBPFXDODSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-14(20-12-3-2-10-18)15-6-8-16(9-7-15)17-5-4-11-19-13-17/h4-9,11,13-14,20H,2-3,12H2,1H3.
What are the key properties of 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile?
4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile has a molecular weight of 265.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-pyridin-3-ylphenyl)ethylamino]butanenitrile is sourced from PubChem (CID 84598118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).