4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile

C12H17N3O — CID 63881182

IUPAC4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile
SMILESCC(C)NCCOCc1ccnc(C#N)c1
InChIInChI=1S/C12H17N3O/c1-10(2)14-5-6-16-9-11-3-4-15-12(7-11)8-13/h3-4,7,10,14H,5-6,9H2,1-2H3
InChIKeyVLZLRMXTNGWADI-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.47
Rot. Bonds6

About 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile

4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile (PubChem CID 63881182) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile
PubChem CID63881182
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile
SMILESCC(C)NCCOCc1ccnc(C#N)c1
InChIInChI=1S/C12H17N3O/c1-10(2)14-5-6-16-9-11-3-4-15-12(7-11)8-13/h3-4,7,10,14H,5-6,9H2,1-2H3
InChIKeyVLZLRMXTNGWADI-UHFFFAOYSA-N
XLogP1.47
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile (CID 63881182) is 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile is CC(C)NCCOCc1ccnc(C#N)c1.
What is the InChIKey of 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile?
The InChIKey is VLZLRMXTNGWADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10(2)14-5-6-16-9-11-3-4-15-12(7-11)8-13/h3-4,7,10,14H,5-6,9H2,1-2H3.
What are the key properties of 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile?
4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propan-2-ylamino)ethoxymethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63881182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).