3-(tert-butylamino)propanenitrile

C7H14N2 — CID 2757246

IUPAC3-(tert-butylamino)propanenitrile
SMILESCC(C)(C)NCCC#N
InChIInChI=1S/C7H14N2/c1-7(2,3)9-6-4-5-8/h9H,4,6H2,1-3H3
InChIKeyDGXPYBHONIFYLU-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.29
Rot. Bonds2

About 3-(tert-butylamino)propanenitrile

3-(tert-butylamino)propanenitrile (PubChem CID 2757246) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-(tert-butylamino)propanenitrile.

Molecular Properties

Compound Name3-(tert-butylamino)propanenitrile
PubChem CID2757246
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name3-(tert-butylamino)propanenitrile
SMILESCC(C)(C)NCCC#N
InChIInChI=1S/C7H14N2/c1-7(2,3)9-6-4-5-8/h9H,4,6H2,1-3H3
InChIKeyDGXPYBHONIFYLU-UHFFFAOYSA-N
XLogP1.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)propanenitrile?
The IUPAC name of 3-(tert-butylamino)propanenitrile (CID 2757246) is 3-(tert-butylamino)propanenitrile.
What is the SMILES notation for 3-(tert-butylamino)propanenitrile?
The canonical SMILES for 3-(tert-butylamino)propanenitrile is CC(C)(C)NCCC#N.
What is the InChIKey of 3-(tert-butylamino)propanenitrile?
The InChIKey is DGXPYBHONIFYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-7(2,3)9-6-4-5-8/h9H,4,6H2,1-3H3.
What are the key properties of 3-(tert-butylamino)propanenitrile?
3-(tert-butylamino)propanenitrile has a molecular weight of 126.20 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)propanenitrile is sourced from PubChem (CID 2757246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).