4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile

C12H17N3O2 — CID 107865267

IUPAC4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile
SMILESCCC(CO)(CO)NCc1ccnc(C#N)c1
InChIInChI=1S/C12H17N3O2/c1-2-12(8-16,9-17)15-7-10-3-4-14-11(5-10)6-13/h3-5,15-17H,2,7-9H2,1H3
InChIKeyXAMZGZNDNALEAV-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.18
Rot. Bonds6

About 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile

4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile (PubChem CID 107865267) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile
PubChem CID107865267
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile
SMILESCCC(CO)(CO)NCc1ccnc(C#N)c1
InChIInChI=1S/C12H17N3O2/c1-2-12(8-16,9-17)15-7-10-3-4-14-11(5-10)6-13/h3-5,15-17H,2,7-9H2,1H3
InChIKeyXAMZGZNDNALEAV-UHFFFAOYSA-N
XLogP0.18
TPSA89.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile (CID 107865267) is 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile is CCC(CO)(CO)NCc1ccnc(C#N)c1.
What is the InChIKey of 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile?
The InChIKey is XAMZGZNDNALEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-12(8-16,9-17)15-7-10-3-4-14-11(5-10)6-13/h3-5,15-17H,2,7-9H2,1H3.
What are the key properties of 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile?
4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 107865267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).