3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile

C14H21ClN4 — CID 62890808

IUPAC3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile
SMILESCCCNc1ccc(Cl)c(CN(CC)CCC#N)n1
InChIInChI=1S/C14H21ClN4/c1-3-9-17-14-7-6-12(15)13(18-14)11-19(4-2)10-5-8-16/h6-7H,3-5,9-11H2,1-2H3,(H,17,18)
InChIKeyVHGQUFWKLRXYMJ-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.29
Rot. Bonds8

About 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile

3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile (PubChem CID 62890808) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile
PubChem CID62890808
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile
SMILESCCCNc1ccc(Cl)c(CN(CC)CCC#N)n1
InChIInChI=1S/C14H21ClN4/c1-3-9-17-14-7-6-12(15)13(18-14)11-19(4-2)10-5-8-16/h6-7H,3-5,9-11H2,1-2H3,(H,17,18)
InChIKeyVHGQUFWKLRXYMJ-UHFFFAOYSA-N
XLogP3.29
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile (CID 62890808) is 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile is CCCNc1ccc(Cl)c(CN(CC)CCC#N)n1.
What is the InChIKey of 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile?
The InChIKey is VHGQUFWKLRXYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-3-9-17-14-7-6-12(15)13(18-14)11-19(4-2)10-5-8-16/h6-7H,3-5,9-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile?
3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile has a molecular weight of 280.80 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl-ethylamino]propanenitrile is sourced from PubChem (CID 62890808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).