3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile

C12H17N3O — CID 66090692

IUPAC3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile
SMILESCC(CCO)CNCc1cccnc1C#N
InChIInChI=1S/C12H17N3O/c1-10(4-6-16)8-14-9-11-3-2-5-15-12(11)7-13/h2-3,5,10,14,16H,4,6,8-9H2,1H3
InChIKeyMKJFGCAYJAKATH-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.06
Rot. Bonds6

About 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile

3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile (PubChem CID 66090692) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile
PubChem CID66090692
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile
SMILESCC(CCO)CNCc1cccnc1C#N
InChIInChI=1S/C12H17N3O/c1-10(4-6-16)8-14-9-11-3-2-5-15-12(11)7-13/h2-3,5,10,14,16H,4,6,8-9H2,1H3
InChIKeyMKJFGCAYJAKATH-UHFFFAOYSA-N
XLogP1.06
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile (CID 66090692) is 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile is CC(CCO)CNCc1cccnc1C#N.
What is the InChIKey of 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile?
The InChIKey is MKJFGCAYJAKATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10(4-6-16)8-14-9-11-3-2-5-15-12(11)7-13/h2-3,5,10,14,16H,4,6,8-9H2,1H3.
What are the key properties of 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile?
3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 66090692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).