ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile

C11H22N2O — CID 145337892

IUPACethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile
SMILESCC.CCC1CCN(CC#N)CC1O
InChIInChI=1S/C9H16N2O.C2H6/c1-2-8-3-5-11(6-4-10)7-9(8)12;1-2/h8-9,12H,2-3,5-7H2,1H3;1-2H3
InChIKeyAKHPSDHKQDPVTI-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.63
Rot. Bonds2

About ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile

ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile (PubChem CID 145337892) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile
PubChem CID145337892
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Nameethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile
SMILESCC.CCC1CCN(CC#N)CC1O
InChIInChI=1S/C9H16N2O.C2H6/c1-2-8-3-5-11(6-4-10)7-9(8)12;1-2/h8-9,12H,2-3,5-7H2,1H3;1-2H3
InChIKeyAKHPSDHKQDPVTI-UHFFFAOYSA-N
XLogP1.63
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile?
The IUPAC name of ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile (CID 145337892) is ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile.
What is the SMILES notation for ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile?
The canonical SMILES for ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile is CC.CCC1CCN(CC#N)CC1O.
What is the InChIKey of ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile?
The InChIKey is AKHPSDHKQDPVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.C2H6/c1-2-8-3-5-11(6-4-10)7-9(8)12;1-2/h8-9,12H,2-3,5-7H2,1H3;1-2H3.
What are the key properties of ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile?
ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile has a molecular weight of 198.31 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-ethyl-3-hydroxypiperidin-1-yl)acetonitrile is sourced from PubChem (CID 145337892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).