3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile

C9H16N2O2 — CID 88514359

IUPAC3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile
SMILESCC(C)(CO)C(=O)CNCCC#N
InChIInChI=1S/C9H16N2O2/c1-9(2,7-12)8(13)6-11-5-3-4-10/h11-12H,3,5-7H2,1-2H3
InChIKeyJFNGSPADRKGUBG-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.08
Rot. Bonds6

About 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile

3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile (PubChem CID 88514359) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile
PubChem CID88514359
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile
SMILESCC(C)(CO)C(=O)CNCCC#N
InChIInChI=1S/C9H16N2O2/c1-9(2,7-12)8(13)6-11-5-3-4-10/h11-12H,3,5-7H2,1-2H3
InChIKeyJFNGSPADRKGUBG-UHFFFAOYSA-N
XLogP0.08
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
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 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile?
The IUPAC name of 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile (CID 88514359) is 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile?
The canonical SMILES for 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile is CC(C)(CO)C(=O)CNCCC#N.
What is the InChIKey of 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile?
The InChIKey is JFNGSPADRKGUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2,7-12)8(13)6-11-5-3-4-10/h11-12H,3,5-7H2,1-2H3.
What are the key properties of 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile?
3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile has a molecular weight of 184.24 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile is sourced from PubChem (CID 88514359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).