3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile

C12H15Cl2N3O — CID 71986659

IUPAC3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H15Cl2N3O/c1-18-6-5-17(4-2-3-15)9-10-7-11(13)16-12(14)8-10/h7-8H,2,4-6,9H2,1H3
InChIKeyQKJSNMAXFBUBMH-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.75
Rot. Bonds7

About 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 71986659) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID71986659
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H15Cl2N3O/c1-18-6-5-17(4-2-3-15)9-10-7-11(13)16-12(14)8-10/h7-8H,2,4-6,9H2,1H3
InChIKeyQKJSNMAXFBUBMH-UHFFFAOYSA-N
XLogP2.75
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 71986659) is 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is QKJSNMAXFBUBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c1-18-6-5-17(4-2-3-15)9-10-7-11(13)16-12(14)8-10/h7-8H,2,4-6,9H2,1H3.
What are the key properties of 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 288.18 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 71986659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).