5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile

C11H18N2 — CID 114415340

IUPAC5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile
SMILESC#CC(C)NCC(C)(C)CCC#N
InChIInChI=1S/C11H18N2/c1-5-10(2)13-9-11(3,4)7-6-8-12/h1,10,13H,6-7,9H2,2-4H3
InChIKeyIIEGJQXQBQBGSX-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.93
Rot. Bonds5

About 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile

5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile (PubChem CID 114415340) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile
PubChem CID114415340
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile
SMILESC#CC(C)NCC(C)(C)CCC#N
InChIInChI=1S/C11H18N2/c1-5-10(2)13-9-11(3,4)7-6-8-12/h1,10,13H,6-7,9H2,2-4H3
InChIKeyIIEGJQXQBQBGSX-UHFFFAOYSA-N
XLogP1.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(but-3-yn-2-ylamino)butanenitrile
CID 114416582
5-[1-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489698
5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile
CID 111469212
5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile
CID 111467078
4,4-dimethyl-5-[1-(5-methylfuran-2-yl)ethylamino]pentanenitrile
CID 113489749
4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile
CID 113489849
4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
CID 115653859
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489727
4,4-dimethyl-5-[[(1R)-1-pyridin-2-ylethyl]amino]pentanenitrile
CID 113489921
4,4-dimethylpentanenitrile
CID 12656145
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile (CID 114415340) is 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile is C#CC(C)NCC(C)(C)CCC#N.
What is the InChIKey of 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile?
The InChIKey is IIEGJQXQBQBGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-5-10(2)13-9-11(3,4)7-6-8-12/h1,10,13H,6-7,9H2,2-4H3.
What are the key properties of 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile?
5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile has a molecular weight of 178.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 114415340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).