2-(propan-2-ylamino)pent-4-ynenitrile

C8H12N2 — CID 140629550

IUPAC2-(propan-2-ylamino)pent-4-ynenitrile
SMILESC#CCC(C#N)NC(C)C
InChIInChI=1S/C8H12N2/c1-4-5-8(6-9)10-7(2)3/h1,7-8,10H,5H2,2-3H3
InChIKeyQUMZYZYSAHYKIR-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.90
Rot. Bonds3

About 2-(propan-2-ylamino)pent-4-ynenitrile

2-(propan-2-ylamino)pent-4-ynenitrile (PubChem CID 140629550) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2-(propan-2-ylamino)pent-4-ynenitrile.

Molecular Properties

Compound Name2-(propan-2-ylamino)pent-4-ynenitrile
PubChem CID140629550
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2-(propan-2-ylamino)pent-4-ynenitrile
SMILESC#CCC(C#N)NC(C)C
InChIInChI=1S/C8H12N2/c1-4-5-8(6-9)10-7(2)3/h1,7-8,10H,5H2,2-3H3
InChIKeyQUMZYZYSAHYKIR-UHFFFAOYSA-N
XLogP0.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.90
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-(Ethylamino)butanenitrile
CID 13758360
3-(Ethylamino)butanenitrile
CID 15870296
2-[(1-Cyanoethyl)amino]butanenitrile
CID 19979686
2,2'-Azanediyldibutanenitrile
CID 20476716
3-(2-Cyanoethylamino)pentanenitrile
CID 23466952
2-(Propylamino)butanenitrile
CID 43115167
2-(Propan-2-ylamino)butanenitrile
CID 43151516
N-but-3-yn-2-ylbutan-2-amine
CID 57275073
3-(Propan-2-ylamino)butanenitrile
CID 60912784
3-(Propylamino)butanenitrile
CID 60913969
3-(But-3-ynylamino)propanenitrile
CID 61687816

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)pent-4-ynenitrile?
The IUPAC name of 2-(propan-2-ylamino)pent-4-ynenitrile (CID 140629550) is 2-(propan-2-ylamino)pent-4-ynenitrile.
What is the SMILES notation for 2-(propan-2-ylamino)pent-4-ynenitrile?
The canonical SMILES for 2-(propan-2-ylamino)pent-4-ynenitrile is C#CCC(C#N)NC(C)C.
What is the InChIKey of 2-(propan-2-ylamino)pent-4-ynenitrile?
The InChIKey is QUMZYZYSAHYKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-4-5-8(6-9)10-7(2)3/h1,7-8,10H,5H2,2-3H3.
What are the key properties of 2-(propan-2-ylamino)pent-4-ynenitrile?
2-(propan-2-ylamino)pent-4-ynenitrile has a molecular weight of 136.20 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)pent-4-ynenitrile is sourced from PubChem (CID 140629550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).