5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile

C13H26N2O — CID 111469212

IUPAC5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile
SMILESCC(C)C(CCO)NCC(C)(C)CCC#N
InChIInChI=1S/C13H26N2O/c1-11(2)12(6-9-16)15-10-13(3,4)7-5-8-14/h11-12,15-16H,5-7,9-10H2,1-4H3
InChIKeyLJZBRARZJYBTDS-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.31
Rot. Bonds8

About 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile

5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile (PubChem CID 111469212) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile
PubChem CID111469212
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile
SMILESCC(C)C(CCO)NCC(C)(C)CCC#N
InChIInChI=1S/C13H26N2O/c1-11(2)12(6-9-16)15-10-13(3,4)7-5-8-14/h11-12,15-16H,5-7,9-10H2,1-4H3
InChIKeyLJZBRARZJYBTDS-UHFFFAOYSA-N
XLogP2.31
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile
CID 114415340
5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile
CID 111467078
3-[(1-hydroxy-4-methylpentan-3-yl)amino]-2,2-dimethylpropanoic acid
CID 106349473
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile
CID 107851048
9-hydroxy-4,4,7,7-tetramethylnonanenitrile
CID 166904994
(1-hydroxy-4-methylpentan-3-yl)cyanamide
CID 106349489
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
4,4-dimethyl-5-[[(1R)-1-pyridin-2-ylethyl]amino]pentanenitrile
CID 113489921
5-[1-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489698
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500
2-[1-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]cyclopropyl]acetonitrile
CID 106349522
3-(but-3-ynylamino)-4-methylpentan-1-ol
CID 104892114

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile (CID 111469212) is 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile is CC(C)C(CCO)NCC(C)(C)CCC#N.
What is the InChIKey of 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile?
The InChIKey is LJZBRARZJYBTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11(2)12(6-9-16)15-10-13(3,4)7-5-8-14/h11-12,15-16H,5-7,9-10H2,1-4H3.
What are the key properties of 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile?
5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile has a molecular weight of 226.36 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 111469212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).