2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile

C12H17N3O — CID 152584393

IUPAC2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile
SMILESN#CC1(NCC2CCOCC2)C=CC=CN1
InChIInChI=1S/C12H17N3O/c13-10-12(5-1-2-6-14-12)15-9-11-3-7-16-8-4-11/h1-2,5-6,11,14-15H,3-4,7-9H2
InChIKeyYUDNLBMVPMEFQZ-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.90
Rot. Bonds3

About 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile

2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile (PubChem CID 152584393) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile
PubChem CID152584393
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile
SMILESN#CC1(NCC2CCOCC2)C=CC=CN1
InChIInChI=1S/C12H17N3O/c13-10-12(5-1-2-6-14-12)15-9-11-3-7-16-8-4-11/h1-2,5-6,11,14-15H,3-4,7-9H2
InChIKeyYUDNLBMVPMEFQZ-UHFFFAOYSA-N
XLogP0.90
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxan-4-yl)-1H-pyridine-2,5-diamine
CID 142494340
2-N-methyl-2-N-(oxan-4-ylmethyl)-1,2-dihydropyridine-2,5-diamine
CID 86341289

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile?
The IUPAC name of 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile (CID 152584393) is 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile?
The canonical SMILES for 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile is N#CC1(NCC2CCOCC2)C=CC=CN1.
What is the InChIKey of 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile?
The InChIKey is YUDNLBMVPMEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-10-12(5-1-2-6-14-12)15-9-11-3-7-16-8-4-11/h1-2,5-6,11,14-15H,3-4,7-9H2.
What are the key properties of 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile?
2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylamino)-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 152584393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).