3-(but-3-yn-2-ylamino)pentanenitrile

C9H14N2 — CID 114416782

IUPAC3-(but-3-yn-2-ylamino)pentanenitrile
SMILESC#CC(C)NC(CC)CC#N
InChIInChI=1S/C9H14N2/c1-4-8(3)11-9(5-2)6-7-10/h1,8-9,11H,5-6H2,2-3H3
InChIKeyWIICLDGEUNELPZ-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.29
Rot. Bonds4

About 3-(but-3-yn-2-ylamino)pentanenitrile

3-(but-3-yn-2-ylamino)pentanenitrile (PubChem CID 114416782) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name3-(but-3-yn-2-ylamino)pentanenitrile
PubChem CID114416782
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name3-(but-3-yn-2-ylamino)pentanenitrile
SMILESC#CC(C)NC(CC)CC#N
InChIInChI=1S/C9H14N2/c1-4-8(3)11-9(5-2)6-7-10/h1,8-9,11H,5-6H2,2-3H3
InChIKeyWIICLDGEUNELPZ-UHFFFAOYSA-N
XLogP1.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.29
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

3,3'-Azanediyldibutanenitrile
CID 56035
2,2'-Azanediyldibutanenitrile
CID 20476716
3-(Propylamino)pentanenitrile
CID 23442407
3-(2-Cyanoethylamino)pentanenitrile
CID 23466952
3-(Propan-2-ylamino)pentanenitrile
CID 43367917
3-(Trimethylsilylmethylamino)hex-5-ynenitrile
CID 87356338
(3S)-3-(propan-2-ylamino)pentanenitrile
CID 93237277
(3R)-3-(propan-2-ylamino)pentanenitrile
CID 93237278
2-(Methylamino)pent-4-ynenitrile
CID 124009720
(2S)-2-(propylamino)but-3-ynenitrile
CID 126552598
2-(Propan-2-ylamino)pent-4-ynenitrile
CID 140629550
Ethane;3-(ethylamino)pentanenitrile
CID 143717040

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-yn-2-ylamino)pentanenitrile?
The IUPAC name of 3-(but-3-yn-2-ylamino)pentanenitrile (CID 114416782) is 3-(but-3-yn-2-ylamino)pentanenitrile.
What is the SMILES notation for 3-(but-3-yn-2-ylamino)pentanenitrile?
The canonical SMILES for 3-(but-3-yn-2-ylamino)pentanenitrile is C#CC(C)NC(CC)CC#N.
What is the InChIKey of 3-(but-3-yn-2-ylamino)pentanenitrile?
The InChIKey is WIICLDGEUNELPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-4-8(3)11-9(5-2)6-7-10/h1,8-9,11H,5-6H2,2-3H3.
What are the key properties of 3-(but-3-yn-2-ylamino)pentanenitrile?
3-(but-3-yn-2-ylamino)pentanenitrile has a molecular weight of 150.22 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylamino)pentanenitrile is sourced from PubChem (CID 114416782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).