6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile

C13H26N2O — CID 106709632

IUPAC6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile
SMILESCC(C)C(O)CNCCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2O/c1-11(2)12(16)9-15-8-6-5-7-13(3,4)10-14/h11-12,15-16H,5-9H2,1-4H3
InChIKeyJUJXKXWOBNPMIA-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.31
Rot. Bonds8

About 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile

6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile (PubChem CID 106709632) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile
PubChem CID106709632
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile
SMILESCC(C)C(O)CNCCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2O/c1-11(2)12(16)9-15-8-6-5-7-13(3,4)10-14/h11-12,15-16H,5-9H2,1-4H3
InChIKeyJUJXKXWOBNPMIA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethylbutylamino)-2,2-dimethylhexanenitrile
CID 106709649
2,2-dimethyl-6-(2-phenylpropylamino)hexanenitrile
CID 106709585
6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709557
6-(2,2-dimethylbutylamino)-2,2-dimethylhexanenitrile
CID 106709688
5-(ethylamino)-2,2-dimethylpentanenitrile
CID 65256305
6-(2-cyclopropylethylamino)-2,2-dimethylhexanenitrile
CID 106709405
4-(6-hydroxyhexylamino)-2,2-dimethylbutanenitrile
CID 107851566
2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile
CID 106709171
2,2-dimethyl-6-(5-methylhexan-2-ylamino)hexanenitrile
CID 106709341
6-(hexan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709258
N'-hydroxy-4-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylbutanimidamide
CID 104866839
6-(3-ethylpentan-3-ylamino)-2,2-dimethylhexanenitrile
CID 106709382

Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile (CID 106709632) is 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile is CC(C)C(O)CNCCCCC(C)(C)C#N.
What is the InChIKey of 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile?
The InChIKey is JUJXKXWOBNPMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11(2)12(16)9-15-8-6-5-7-13(3,4)10-14/h11-12,15-16H,5-9H2,1-4H3.
What are the key properties of 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile?
6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile 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 6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).