2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile

C10H12N2O — CID 14293622

IUPAC2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile
SMILESCN(C)c1ccc(C(O)C#N)cc1
InChIInChI=1S/C10H12N2O/c1-12(2)9-5-3-8(4-6-9)10(13)7-11/h3-6,10,13H,1-2H3
InChIKeyRBESOCMWDYKSTK-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.31
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile

2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile (PubChem CID 14293622) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile
PubChem CID14293622
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile
SMILESCN(C)c1ccc(C(O)C#N)cc1
InChIInChI=1S/C10H12N2O/c1-12(2)9-5-3-8(4-6-9)10(13)7-11/h3-6,10,13H,1-2H3
InChIKeyRBESOCMWDYKSTK-UHFFFAOYSA-N
XLogP1.31
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile (CID 14293622) is 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile is CN(C)c1ccc(C(O)C#N)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile?
The InChIKey is RBESOCMWDYKSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12(2)9-5-3-8(4-6-9)10(13)7-11/h3-6,10,13H,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile?
2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-hydroxyacetonitrile is sourced from PubChem (CID 14293622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).