2,2-diaminobutanenitrile

C4H9N3 — CID 141036920

IUPAC2,2-diaminobutanenitrile
SMILESCCC(N)(N)C#N
InChIInChI=1S/C4H9N3/c1-2-4(6,7)3-5/h2,6-7H2,1H3
InChIKeyULAAVYNYJOHDGH-UHFFFAOYSA-N
MW99.14 g/mol
LogP-0.47
Rot. Bonds1

About 2,2-diaminobutanenitrile

2,2-diaminobutanenitrile (PubChem CID 141036920) has the molecular formula C4H9N3 and a molecular weight of 99.14 g/mol. Its IUPAC name is 2,2-diaminobutanenitrile.

Molecular Properties

Compound Name2,2-diaminobutanenitrile
PubChem CID141036920
Molecular FormulaC4H9N3
Molecular Weight99.14 g/mol
Exact Mass99.08
IUPAC Name2,2-diaminobutanenitrile
SMILESCCC(N)(N)C#N
InChIInChI=1S/C4H9N3/c1-2-4(6,7)3-5/h2,6-7H2,1H3
InChIKeyULAAVYNYJOHDGH-UHFFFAOYSA-N
XLogP-0.47
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(hydroxymethyl)butanenitrile
CID 122662800
2-methylbutan-2-amine;hydrate
CID 173000674
3-cyanopentan-3-ylphosphanium
CID 173400189
ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
2,2-dimethylbutanenitrile;ethane
CID 144998313
3-ethylpentan-3-amine;sulfane;tungsten
CID 11450352
2-methylbutan-2-amine;hydrate;hydrobromide
CID 175153237
2,2-dimethylbutanenitrile;2,2-dimethylpropanenitrile
CID 159256086
(2R)-2-amino-2-cyclohexylbutanenitrile
CID 67737237
2-cyano-2-ethylbutanamide
CID 29227
formaldehyde;pentakis(propanenitrile);tungsten
CID 172863037
propanenitrile bromide
CID 19792087

Frequently Asked Questions

What is the IUPAC name of 2,2-diaminobutanenitrile?
The IUPAC name of 2,2-diaminobutanenitrile (CID 141036920) is 2,2-diaminobutanenitrile.
What is the SMILES notation for 2,2-diaminobutanenitrile?
The canonical SMILES for 2,2-diaminobutanenitrile is CCC(N)(N)C#N.
What is the InChIKey of 2,2-diaminobutanenitrile?
The InChIKey is ULAAVYNYJOHDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3/c1-2-4(6,7)3-5/h2,6-7H2,1H3.
What are the key properties of 2,2-diaminobutanenitrile?
2,2-diaminobutanenitrile has a molecular weight of 99.14 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diaminobutanenitrile is sourced from PubChem (CID 141036920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).