2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile

C14H19N3O — CID 114087404

IUPAC2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile
SMILESCC1CN(C)CCN1c1ccc(CO)cc1C#N
InChIInChI=1S/C14H19N3O/c1-11-9-16(2)5-6-17(11)14-4-3-12(10-18)7-13(14)8-15/h3-4,7,11,18H,5-6,9-10H2,1-2H3
InChIKeyPLDKZYMQGJIDAH-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.19
Rot. Bonds2

About 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile

2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile (PubChem CID 114087404) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile
PubChem CID114087404
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile
SMILESCC1CN(C)CCN1c1ccc(CO)cc1C#N
InChIInChI=1S/C14H19N3O/c1-11-9-16(2)5-6-17(11)14-4-3-12(10-18)7-13(14)8-15/h3-4,7,11,18H,5-6,9-10H2,1-2H3
InChIKeyPLDKZYMQGJIDAH-UHFFFAOYSA-N
XLogP1.19
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile
CID 114063496
2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile
CID 114086796
[4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol
CID 114087365
1-(2-fluoro-4-methylphenyl)-2,4-dimethylpiperazine
CID 177274253
5-amino-2-(2,4-dimethylpiperazin-1-yl)pyridine-3-carbonitrile
CID 114086186
5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile
CID 59262016
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridine-2-carbonitrile
CID 150768660
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-methylbenzonitrile
CID 107927682
5-(hydroxymethyl)-2-methylsulfinylbenzonitrile
CID 143917309

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile?
The IUPAC name of 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile (CID 114087404) is 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile?
The canonical SMILES for 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile is CC1CN(C)CCN1c1ccc(CO)cc1C#N.
What is the InChIKey of 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile?
The InChIKey is PLDKZYMQGJIDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-9-16(2)5-6-17(11)14-4-3-12(10-18)7-13(14)8-15/h3-4,7,11,18H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile?
2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 114087404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).