2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile

C13H24N2O — CID 66227202

IUPAC2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile
SMILESCC(C)(C)CCOCC(C)(C#N)NC1CC1
InChIInChI=1S/C13H24N2O/c1-12(2,3)7-8-16-10-13(4,9-14)15-11-5-6-11/h11,15H,5-8,10H2,1-4H3
InChIKeyVJTRLUMVCQTSNV-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.47
Rot. Bonds6

About 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile

2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile (PubChem CID 66227202) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile
PubChem CID66227202
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile
SMILESCC(C)(C)CCOCC(C)(C#N)NC1CC1
InChIInChI=1S/C13H24N2O/c1-12(2,3)7-8-16-10-13(4,9-14)15-11-5-6-11/h11,15H,5-8,10H2,1-4H3
InChIKeyVJTRLUMVCQTSNV-UHFFFAOYSA-N
XLogP2.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile (CID 66227202) is 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile is CC(C)(C)CCOCC(C)(C#N)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile?
The InChIKey is VJTRLUMVCQTSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-12(2,3)7-8-16-10-13(4,9-14)15-11-5-6-11/h11,15H,5-8,10H2,1-4H3.
What are the key properties of 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile?
2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile has a molecular weight of 224.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(3,3-dimethylbutoxy)-2-methylpropanenitrile is sourced from PubChem (CID 66227202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).