3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile

C16H16ClN3 — CID 28946190

IUPAC3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1ccccc1CCl
InChIInChI=1S/C16H16ClN3/c17-11-15-6-1-2-7-16(15)20(10-4-8-18)13-14-5-3-9-19-12-14/h1-3,5-7,9,12H,4,10-11,13H2
InChIKeySQYXKUYHRFKWGB-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.74
Rot. Bonds6

About 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile

3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile (PubChem CID 28946190) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
PubChem CID28946190
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1ccccc1CCl
InChIInChI=1S/C16H16ClN3/c17-11-15-6-1-2-7-16(15)20(10-4-8-18)13-14-5-3-9-19-12-14/h1-3,5-7,9,12H,4,10-11,13H2
InChIKeySQYXKUYHRFKWGB-UHFFFAOYSA-N
XLogP3.74
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 62129965
3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 114991577
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 63669035
3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 62338506
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 66340342
3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80754888
3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
3-[(4-amino-1-methylpyrazol-3-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 103077826
3-[[5-(ethylamino)-3-pyridinyl]-(pyridin-3-ylmethyl)amino]propanenitrile
CID 104532059

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile?
The IUPAC name of 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile (CID 28946190) is 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile?
The canonical SMILES for 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile is N#CCCN(Cc1cccnc1)c1ccccc1CCl.
What is the InChIKey of 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile?
The InChIKey is SQYXKUYHRFKWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c17-11-15-6-1-2-7-16(15)20(10-4-8-18)13-14-5-3-9-19-12-14/h1-3,5-7,9,12H,4,10-11,13H2.
What are the key properties of 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile?
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile has a molecular weight of 285.78 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile is sourced from PubChem (CID 28946190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).