3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile

C9H18N2O — CID 79248876

IUPAC3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile
SMILESCC(CC#N)NC(CO)C(C)C
InChIInChI=1S/C9H18N2O/c1-7(2)9(6-12)11-8(3)4-5-10/h7-9,11-12H,4,6H2,1-3H3
InChIKeyHYKDJZFKAZRPLW-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.90
Rot. Bonds5

About 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile

3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile (PubChem CID 79248876) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile
PubChem CID79248876
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile
SMILESCC(CC#N)NC(CO)C(C)C
InChIInChI=1S/C9H18N2O/c1-7(2)9(6-12)11-8(3)4-5-10/h7-9,11-12H,4,6H2,1-3H3
InChIKeyHYKDJZFKAZRPLW-UHFFFAOYSA-N
XLogP0.90
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile?
The IUPAC name of 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile (CID 79248876) is 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile.
What is the SMILES notation for 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile?
The canonical SMILES for 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile is CC(CC#N)NC(CO)C(C)C.
What is the InChIKey of 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile?
The InChIKey is HYKDJZFKAZRPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(2)9(6-12)11-8(3)4-5-10/h7-9,11-12H,4,6H2,1-3H3.
What are the key properties of 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile?
3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile has a molecular weight of 170.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanenitrile is sourced from PubChem (CID 79248876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).