6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile

C13H26N2O — CID 106709557

IUPAC6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile
SMILESCC(O)CC(C)NCCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2O/c1-11(9-12(2)16)15-8-6-5-7-13(3,4)10-14/h11-12,15-16H,5-9H2,1-4H3
InChIKeyQOAQUDNJVAQKBC-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.46
Rot. Bonds8

About 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile

6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile (PubChem CID 106709557) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile
PubChem CID106709557
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile
SMILESCC(O)CC(C)NCCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2O/c1-11(9-12(2)16)15-8-6-5-7-13(3,4)10-14/h11-12,15-16H,5-9H2,1-4H3
InChIKeyQOAQUDNJVAQKBC-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-6-(5-methylhexan-2-ylamino)hexanenitrile
CID 106709341
6-(hexan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709258
6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709639
2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile
CID 106709171
6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile
CID 106709632
2,2-dimethyl-5-(octan-2-ylamino)pentanenitrile
CID 65254309
6-[[(1S)-1-cyclopentylethyl]amino]-2,2-dimethylhexanenitrile
CID 106709498
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-2,2-dimethylhexanenitrile
CID 106709428
2-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)propanamide
CID 113407004
6-(3-ethylpentan-3-ylamino)-2,2-dimethylhexanenitrile
CID 106709382
6-(2-ethylbutylamino)-2,2-dimethylhexanenitrile
CID 106709649

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile (CID 106709557) is 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile is CC(O)CC(C)NCCCCC(C)(C)C#N.
What is the InChIKey of 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile?
The InChIKey is QOAQUDNJVAQKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11(9-12(2)16)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-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile?
6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile has a molecular weight of 226.36 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).