4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile

C9H18N2O — CID 64549136

IUPAC4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile
SMILESCCC(C)(CO)NCCCC#N
InChIInChI=1S/C9H18N2O/c1-3-9(2,8-12)11-7-5-4-6-10/h11-12H,3-5,7-8H2,1-2H3
InChIKeyUOGSFWOAQUSUFY-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.04
Rot. Bonds6

About 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile

4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile (PubChem CID 64549136) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile
PubChem CID64549136
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile
SMILESCCC(C)(CO)NCCCC#N
InChIInChI=1S/C9H18N2O/c1-3-9(2,8-12)11-7-5-4-6-10/h11-12H,3-5,7-8H2,1-2H3
InChIKeyUOGSFWOAQUSUFY-UHFFFAOYSA-N
XLogP1.04
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile?
The IUPAC name of 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile (CID 64549136) is 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile.
What is the SMILES notation for 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile?
The canonical SMILES for 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile is CCC(C)(CO)NCCCC#N.
What is the InChIKey of 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile?
The InChIKey is UOGSFWOAQUSUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-3-9(2,8-12)11-7-5-4-6-10/h11-12H,3-5,7-8H2,1-2H3.
What are the key properties of 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile?
4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile has a molecular weight of 170.26 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-2-methylbutan-2-yl)amino]butanenitrile is sourced from PubChem (CID 64549136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).