2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile

C13H17N5 — CID 79245643

IUPAC2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile
SMILESCCCNc1ccnc(CN(CC#N)CC#N)c1
InChIInChI=1S/C13H17N5/c1-2-6-16-12-3-7-17-13(10-12)11-18(8-4-14)9-5-15/h3,7,10H,2,6,8-9,11H2,1H3,(H,16,17)
InChIKeyVCEQPYKDACIJEQ-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.75
Rot. Bonds7

About 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile

2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile (PubChem CID 79245643) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile
PubChem CID79245643
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile
SMILESCCCNc1ccnc(CN(CC#N)CC#N)c1
InChIInChI=1S/C13H17N5/c1-2-6-16-12-3-7-17-13(10-12)11-18(8-4-14)9-5-15/h3,7,10H,2,6,8-9,11H2,1H3,(H,16,17)
InChIKeyVCEQPYKDACIJEQ-UHFFFAOYSA-N
XLogP1.75
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile (CID 79245643) is 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile is CCCNc1ccnc(CN(CC#N)CC#N)c1.
What is the InChIKey of 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile?
The InChIKey is VCEQPYKDACIJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-6-16-12-3-7-17-13(10-12)11-18(8-4-14)9-5-15/h3,7,10H,2,6,8-9,11H2,1H3,(H,16,17).
What are the key properties of 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile?
2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]acetonitrile is sourced from PubChem (CID 79245643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).