3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile

C8H16N2O — CID 60886506

IUPAC3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile
SMILESCN(CCC#N)CC(C)(C)O
InChIInChI=1S/C8H16N2O/c1-8(2,11)7-10(3)6-4-5-9/h11H,4,6-7H2,1-3H3
InChIKeyYLJGZMFSPFQYTM-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.60
Rot. Bonds4

About 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile

3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile (PubChem CID 60886506) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile
PubChem CID60886506
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile
SMILESCN(CCC#N)CC(C)(C)O
InChIInChI=1S/C8H16N2O/c1-8(2,11)7-10(3)6-4-5-9/h11H,4,6-7H2,1-3H3
InChIKeyYLJGZMFSPFQYTM-UHFFFAOYSA-N
XLogP0.60
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile?
The IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile (CID 60886506) is 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile is CN(CCC#N)CC(C)(C)O.
What is the InChIKey of 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile?
The InChIKey is YLJGZMFSPFQYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-8(2,11)7-10(3)6-4-5-9/h11H,4,6-7H2,1-3H3.
What are the key properties of 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile?
3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile has a molecular weight of 156.23 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanenitrile is sourced from PubChem (CID 60886506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).