3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile

C11H22N2O — CID 102977147

IUPAC3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile
SMILESCOC(C)(C)CCN(C)CC(C)C#N
InChIInChI=1S/C11H22N2O/c1-10(8-12)9-13(4)7-6-11(2,3)14-5/h10H,6-7,9H2,1-5H3
InChIKeyWRRRPHDFIHDDFP-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.89
Rot. Bonds6

About 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile

3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile (PubChem CID 102977147) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile
PubChem CID102977147
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile
SMILESCOC(C)(C)CCN(C)CC(C)C#N
InChIInChI=1S/C11H22N2O/c1-10(8-12)9-13(4)7-6-11(2,3)14-5/h10H,6-7,9H2,1-5H3
InChIKeyWRRRPHDFIHDDFP-UHFFFAOYSA-N
XLogP1.89
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile (CID 102977147) is 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile is COC(C)(C)CCN(C)CC(C)C#N.
What is the InChIKey of 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile?
The InChIKey is WRRRPHDFIHDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10(8-12)9-13(4)7-6-11(2,3)14-5/h10H,6-7,9H2,1-5H3.
What are the key properties of 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile?
3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile has a molecular weight of 198.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-methylbutyl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 102977147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).