2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile

C12H13N3O — CID 139244523

IUPAC2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile
SMILESCN(C)c1ccc(C(O)C(C#N)C#N)cc1
InChIInChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)12(16)10(7-13)8-14/h3-6,10,12,16H,1-2H3
InChIKeyXGGBJMFQCIMUKI-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.45
Rot. Bonds3

About 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile

2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile (PubChem CID 139244523) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile
PubChem CID139244523
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile
SMILESCN(C)c1ccc(C(O)C(C#N)C#N)cc1
InChIInChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)12(16)10(7-13)8-14/h3-6,10,12,16H,1-2H3
InChIKeyXGGBJMFQCIMUKI-UHFFFAOYSA-N
XLogP1.45
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile (CID 139244523) is 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile is CN(C)c1ccc(C(O)C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile?
The InChIKey is XGGBJMFQCIMUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)12(16)10(7-13)8-14/h3-6,10,12,16H,1-2H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile?
2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile has a molecular weight of 215.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]-hydroxymethyl]propanedinitrile is sourced from PubChem (CID 139244523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).