3-(2,2-dimethylbutylamino)propanenitrile

C9H18N2 — CID 22259884

IUPAC3-(2,2-dimethylbutylamino)propanenitrile
SMILESCCC(C)(C)CNCCC#N
InChIInChI=1S/C9H18N2/c1-4-9(2,3)8-11-7-5-6-10/h11H,4-5,7-8H2,1-3H3
InChIKeyZQRLFHAKLJZFQQ-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.93
Rot. Bonds5

About 3-(2,2-dimethylbutylamino)propanenitrile

3-(2,2-dimethylbutylamino)propanenitrile (PubChem CID 22259884) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3-(2,2-dimethylbutylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethylbutylamino)propanenitrile
PubChem CID22259884
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3-(2,2-dimethylbutylamino)propanenitrile
SMILESCCC(C)(C)CNCCC#N
InChIInChI=1S/C9H18N2/c1-4-9(2,3)8-11-7-5-6-10/h11H,4-5,7-8H2,1-3H3
InChIKeyZQRLFHAKLJZFQQ-UHFFFAOYSA-N
XLogP1.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.93
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-(2,2-dimethylbutylamino)propanenitrile?
The IUPAC name of 3-(2,2-dimethylbutylamino)propanenitrile (CID 22259884) is 3-(2,2-dimethylbutylamino)propanenitrile.
What is the SMILES notation for 3-(2,2-dimethylbutylamino)propanenitrile?
The canonical SMILES for 3-(2,2-dimethylbutylamino)propanenitrile is CCC(C)(C)CNCCC#N.
What is the InChIKey of 3-(2,2-dimethylbutylamino)propanenitrile?
The InChIKey is ZQRLFHAKLJZFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-4-9(2,3)8-11-7-5-6-10/h11H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutylamino)propanenitrile?
3-(2,2-dimethylbutylamino)propanenitrile has a molecular weight of 154.26 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 3-(2,2-dimethylbutylamino)propanenitrile is sourced from PubChem (CID 22259884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).