2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile

C11H22N2O — CID 66180992

IUPAC2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile
SMILESCCC(C#N)NCC(C)(O)CC(C)C
InChIInChI=1S/C11H22N2O/c1-5-10(7-12)13-8-11(4,14)6-9(2)3/h9-10,13-14H,5-6,8H2,1-4H3
InChIKeyQQOOYBALIKNEMD-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.68
Rot. Bonds6

About 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile

2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile (PubChem CID 66180992) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile
PubChem CID66180992
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile
SMILESCCC(C#N)NCC(C)(O)CC(C)C
InChIInChI=1S/C11H22N2O/c1-5-10(7-12)13-8-11(4,14)6-9(2)3/h9-10,13-14H,5-6,8H2,1-4H3
InChIKeyQQOOYBALIKNEMD-UHFFFAOYSA-N
XLogP1.68
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile?
The IUPAC name of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile (CID 66180992) is 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile.
What is the SMILES notation for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile?
The canonical SMILES for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile is CCC(C#N)NCC(C)(O)CC(C)C.
What is the InChIKey of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile?
The InChIKey is QQOOYBALIKNEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-5-10(7-12)13-8-11(4,14)6-9(2)3/h9-10,13-14H,5-6,8H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile?
2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile has a molecular weight of 198.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2,4-dimethylpentyl)amino]butanenitrile is sourced from PubChem (CID 66180992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).