3-[(dimethylamino)methyl]-4-hydroxybenzonitrile

C10H12N2O — CID 10419703

IUPAC3-[(dimethylamino)methyl]-4-hydroxybenzonitrile
SMILESCN(C)Cc1cc(C#N)ccc1O
InChIInChI=1S/C10H12N2O/c1-12(2)7-9-5-8(6-11)3-4-10(9)13/h3-5,13H,7H2,1-2H3
InChIKeyYMFUPVQZJFLLOE-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.33
Rot. Bonds2

About 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile

3-[(dimethylamino)methyl]-4-hydroxybenzonitrile (PubChem CID 10419703) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-hydroxybenzonitrile
PubChem CID10419703
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-[(dimethylamino)methyl]-4-hydroxybenzonitrile
SMILESCN(C)Cc1cc(C#N)ccc1O
InChIInChI=1S/C10H12N2O/c1-12(2)7-9-5-8(6-11)3-4-10(9)13/h3-5,13H,7H2,1-2H3
InChIKeyYMFUPVQZJFLLOE-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile (CID 10419703) is 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile is CN(C)Cc1cc(C#N)ccc1O.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile?
The InChIKey is YMFUPVQZJFLLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12(2)7-9-5-8(6-11)3-4-10(9)13/h3-5,13H,7H2,1-2H3.
What are the key properties of 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile?
3-[(dimethylamino)methyl]-4-hydroxybenzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 10419703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).