2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile

C12H22N2O — CID 61005692

IUPAC2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile
SMILESCCC(C#N)(NCC1CCCO1)C(C)C
InChIInChI=1S/C12H22N2O/c1-4-12(9-13,10(2)3)14-8-11-6-5-7-15-11/h10-11,14H,4-8H2,1-3H3
InChIKeyLDEZARDTRKMLIY-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.08
Rot. Bonds5

About 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile

2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile (PubChem CID 61005692) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile.

Molecular Properties

Compound Name2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile
PubChem CID61005692
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile
SMILESCCC(C#N)(NCC1CCCO1)C(C)C
InChIInChI=1S/C12H22N2O/c1-4-12(9-13,10(2)3)14-8-11-6-5-7-15-11/h10-11,14H,4-8H2,1-3H3
InChIKeyLDEZARDTRKMLIY-UHFFFAOYSA-N
XLogP2.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile?
The IUPAC name of 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile (CID 61005692) is 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile.
What is the SMILES notation for 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile?
The canonical SMILES for 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile is CCC(C#N)(NCC1CCCO1)C(C)C.
What is the InChIKey of 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile?
The InChIKey is LDEZARDTRKMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-12(9-13,10(2)3)14-8-11-6-5-7-15-11/h10-11,14H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile?
2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile has a molecular weight of 210.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-2-(oxolan-2-ylmethylamino)butanenitrile is sourced from PubChem (CID 61005692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).