1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one

C12H20N2O2 — CID 115475711

IUPAC1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one
SMILESCC(C)(C)NCC(O)Cn1ccc(=O)cc1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)13-8-11(16)9-14-6-4-10(15)5-7-14/h4-7,11,13,16H,8-9H2,1-3H3
InChIKeyOTYMGXJLYUKOAC-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.60
Rot. Bonds4

About 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one

1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one (PubChem CID 115475711) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one.

Molecular Properties

Compound Name1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one
PubChem CID115475711
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one
SMILESCC(C)(C)NCC(O)Cn1ccc(=O)cc1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)13-8-11(16)9-14-6-4-10(15)5-7-14/h4-7,11,13,16H,8-9H2,1-3H3
InChIKeyOTYMGXJLYUKOAC-UHFFFAOYSA-N
XLogP0.60
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one 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 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one?
The IUPAC name of 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one (CID 115475711) is 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one.
What is the SMILES notation for 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one?
The canonical SMILES for 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one is CC(C)(C)NCC(O)Cn1ccc(=O)cc1.
What is the InChIKey of 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one?
The InChIKey is OTYMGXJLYUKOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)13-8-11(16)9-14-6-4-10(15)5-7-14/h4-7,11,13,16H,8-9H2,1-3H3.
What are the key properties of 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one?
1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one has a molecular weight of 224.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylamino)-2-hydroxypropyl]pyridin-4-one is sourced from PubChem (CID 115475711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).