3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile

C16H16ClN3 — CID 80628426

IUPAC3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
SMILESCc1cc(CCl)cnc1N(CCC#N)c1ccccc1
InChIInChI=1S/C16H16ClN3/c1-13-10-14(11-17)12-19-16(13)20(9-5-8-18)15-6-3-2-4-7-15/h2-4,6-7,10,12H,5,9,11H2,1H3
InChIKeyHVSQWLKAWGHBRZ-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.18
Rot. Bonds5

About 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile

3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile (PubChem CID 80628426) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
PubChem CID80628426
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
SMILESCc1cc(CCl)cnc1N(CCC#N)c1ccccc1
InChIInChI=1S/C16H16ClN3/c1-13-10-14(11-17)12-19-16(13)20(9-5-8-18)15-6-3-2-4-7-15/h2-4,6-7,10,12H,5,9,11H2,1H3
InChIKeyHVSQWLKAWGHBRZ-UHFFFAOYSA-N
XLogP4.18
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile (CID 80628426) is 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile is Cc1cc(CCl)cnc1N(CCC#N)c1ccccc1.
What is the InChIKey of 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile?
The InChIKey is HVSQWLKAWGHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-13-10-14(11-17)12-19-16(13)20(9-5-8-18)15-6-3-2-4-7-15/h2-4,6-7,10,12H,5,9,11H2,1H3.
What are the key properties of 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile?
3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile has a molecular weight of 285.78 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile is sourced from PubChem (CID 80628426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).