4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile

C11H22N2O — CID 135198752

IUPAC4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile
SMILESCC(C)(N)CCOC(C)(C)CCC#N
InChIInChI=1S/C11H22N2O/c1-10(2,13)7-9-14-11(3,4)6-5-8-12/h5-7,9,13H2,1-4H3
InChIKeyREKBXTARQQUSGW-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.21
Rot. Bonds6

About 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile

4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile (PubChem CID 135198752) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile.

Molecular Properties

Compound Name4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile
PubChem CID135198752
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile
SMILESCC(C)(N)CCOC(C)(C)CCC#N
InChIInChI=1S/C11H22N2O/c1-10(2,13)7-9-14-11(3,4)6-5-8-12/h5-7,9,13H2,1-4H3
InChIKeyREKBXTARQQUSGW-UHFFFAOYSA-N
XLogP2.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile?
The IUPAC name of 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile (CID 135198752) is 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile.
What is the SMILES notation for 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile?
The canonical SMILES for 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile is CC(C)(N)CCOC(C)(C)CCC#N.
What is the InChIKey of 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile?
The InChIKey is REKBXTARQQUSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10(2,13)7-9-14-11(3,4)6-5-8-12/h5-7,9,13H2,1-4H3.
What are the key properties of 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile?
4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile has a molecular weight of 198.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-methylbutoxy)-4-methylpentanenitrile is sourced from PubChem (CID 135198752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).