3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile

C13H26N2O — CID 102977712

IUPAC3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile
SMILESCOC(C)(C)CCN(CCC#N)CC(C)C
InChIInChI=1S/C13H26N2O/c1-12(2)11-15(9-6-8-14)10-7-13(3,4)16-5/h12H,6-7,9-11H2,1-5H3
InChIKeyFKWIUAFYYUVDFW-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.67
Rot. Bonds8

About 3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile

3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile (PubChem CID 102977712) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile
PubChem CID102977712
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile
SMILESCOC(C)(C)CCN(CCC#N)CC(C)C
InChIInChI=1S/C13H26N2O/c1-12(2)11-15(9-6-8-14)10-7-13(3,4)16-5/h12H,6-7,9-11H2,1-5H3
InChIKeyFKWIUAFYYUVDFW-UHFFFAOYSA-N
XLogP2.67
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.67
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)-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile (CID 102977712) is 3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile is COC(C)(C)CCN(CCC#N)CC(C)C.
What is the InChIKey of 3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile?
The InChIKey is FKWIUAFYYUVDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2)11-15(9-6-8-14)10-7-13(3,4)16-5/h12H,6-7,9-11H2,1-5H3.
What are the key properties of 3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile?
3-[(3-methoxy-3-methylbutyl)-(2-methylpropyl)amino]propanenitrile has a molecular weight of 226.36 g/mol, XLogP of 2.67, 8 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)-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 102977712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).