6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile

C13H26N2O — CID 106709935

IUPAC6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
SMILESCC(C)N(CCO)CCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2O/c1-12(2)15(9-10-16)8-6-5-7-13(3,4)11-14/h12,16H,5-10H2,1-4H3
InChIKeyITHPYBKCSZPKDN-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.41
Rot. Bonds8

About 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile

6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile (PubChem CID 106709935) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
PubChem CID106709935
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
SMILESCC(C)N(CCO)CCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2O/c1-12(2)15(9-10-16)8-6-5-7-13(3,4)11-14/h12,16H,5-10H2,1-4H3
InChIKeyITHPYBKCSZPKDN-UHFFFAOYSA-N
XLogP2.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
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-cyanoethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
CID 106709737
5-[2-methoxyethyl(propan-2-yl)amino]-2,2-dimethylpentanenitrile
CID 82951838
ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate
CID 106713790
6-[2-hydroxyethyl(prop-2-enyl)amino]-2,2-dimethylhexanenitrile
CID 106713825
2,2-dimethyl-6-[propan-2-yl(thiophen-2-ylmethyl)amino]hexanenitrile
CID 106709914
5-[(2-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
CID 65255928
2-[4-methoxybutyl(propan-2-yl)amino]ethanol
CID 115685977
5-[2-hydroxyethyl(prop-2-enyl)amino]-2,2-dimethylpentanenitrile
CID 111565160
6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712656
2,2-dimethyl-6-[methyl(pentan-3-yl)amino]hexanenitrile
CID 106709842
5-[ethyl(3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile
CID 115672467
7-[3-hydroxypropyl(propan-2-yl)amino]heptan-1-ol
CID 178129959

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile (CID 106709935) is 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile is CC(C)N(CCO)CCCCC(C)(C)C#N.
What is the InChIKey of 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile?
The InChIKey is ITHPYBKCSZPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2)15(9-10-16)8-6-5-7-13(3,4)11-14/h12,16H,5-10H2,1-4H3.
What are the key properties of 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile?
6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile has a molecular weight of 226.36 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).