2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile

C14H28N2 — CID 106709171

IUPAC2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile
SMILESCCC(C)C(C)NCCCCC(C)(C)C#N
InChIInChI=1S/C14H28N2/c1-6-12(2)13(3)16-10-8-7-9-14(4,5)11-15/h12-13,16H,6-10H2,1-5H3
InChIKeyCKMLUMVATZXNAM-UHFFFAOYSA-N
MW224.39 g/mol
LogP3.73
Rot. Bonds8

About 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile

2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile (PubChem CID 106709171) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile
PubChem CID106709171
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile
SMILESCCC(C)C(C)NCCCCC(C)(C)C#N
InChIInChI=1S/C14H28N2/c1-6-12(2)13(3)16-10-8-7-9-14(4,5)11-15/h12-13,16H,6-10H2,1-5H3
InChIKeyCKMLUMVATZXNAM-UHFFFAOYSA-N
XLogP3.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(hexan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709258
2,2-dimethyl-6-(5-methylhexan-2-ylamino)hexanenitrile
CID 106709341
6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709639
6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709557
6-(2-ethylbutylamino)-2,2-dimethylhexanenitrile
CID 106709649
N-[(2R,3R)-3-methylpentan-2-yl]hexan-1-amine
CID 29291947
6-[[(1S)-1-cyclopentylethyl]amino]-2,2-dimethylhexanenitrile
CID 106709498
N-butyl-3-methylpentan-2-amine
CID 43200990
6-(3-ethylpentan-3-ylamino)-2,2-dimethylhexanenitrile
CID 106709382
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
2,2-dimethyl-5-(octan-2-ylamino)pentanenitrile
CID 65254309
6-[(2-hydroxy-3-methylbutyl)amino]-2,2-dimethylhexanenitrile
CID 106709632

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile (CID 106709171) is 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile is CCC(C)C(C)NCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile?
The InChIKey is CKMLUMVATZXNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-6-12(2)13(3)16-10-8-7-9-14(4,5)11-15/h12-13,16H,6-10H2,1-5H3.
What are the key properties of 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile?
2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile has a molecular weight of 224.39 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile is sourced from PubChem (CID 106709171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).