3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile

C16H18N4 — CID 79244855

IUPAC3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile
SMILESCNc1ccnc(CN(CCC#N)c2ccccc2)c1
InChIInChI=1S/C16H18N4/c1-18-14-8-10-19-15(12-14)13-20(11-5-9-17)16-6-3-2-4-7-16/h2-4,6-8,10,12H,5,11,13H2,1H3,(H,18,19)
InChIKeyXRTCRGPVEMCIQS-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.04
Rot. Bonds6

About 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile

3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile (PubChem CID 79244855) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile
PubChem CID79244855
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile
SMILESCNc1ccnc(CN(CCC#N)c2ccccc2)c1
InChIInChI=1S/C16H18N4/c1-18-14-8-10-19-15(12-14)13-20(11-5-9-17)16-6-3-2-4-7-16/h2-4,6-8,10,12H,5,11,13H2,1H3,(H,18,19)
InChIKeyXRTCRGPVEMCIQS-UHFFFAOYSA-N
XLogP3.04
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile (CID 79244855) is 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile is CNc1ccnc(CN(CCC#N)c2ccccc2)c1.
What is the InChIKey of 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile?
The InChIKey is XRTCRGPVEMCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-18-14-8-10-19-15(12-14)13-20(11-5-9-17)16-6-3-2-4-7-16/h2-4,6-8,10,12H,5,11,13H2,1H3,(H,18,19).
What are the key properties of 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile?
3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile has a molecular weight of 266.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[[4-(methylamino)-2-pyridinyl]methyl]anilino]propanenitrile is sourced from PubChem (CID 79244855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).