2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile

C14H18ClN3O — CID 112540199

IUPAC2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
SMILESCC1CN(C)CCN1C(C#N)c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c1-10-9-17(2)5-6-18(10)13(8-16)11-3-4-14(19)12(15)7-11/h3-4,7,10,13,19H,5-6,9H2,1-2H3
InChIKeyLCSARWJUCNLNNA-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.25
Rot. Bonds2

About 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile

2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile (PubChem CID 112540199) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
PubChem CID112540199
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
SMILESCC1CN(C)CCN1C(C#N)c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c1-10-9-17(2)5-6-18(10)13(8-16)11-3-4-14(19)12(15)7-11/h3-4,7,10,13,19H,5-6,9H2,1-2H3
InChIKeyLCSARWJUCNLNNA-UHFFFAOYSA-N
XLogP2.25
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539707
2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540218
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539610
2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112540314
2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112539251
2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112539989
4-[1-(2,4-dimethylpiperazin-1-yl)ethyl]phenol
CID 114087069
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
2-(2,4-dimethylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetic acid
CID 83978717
2-chloro-4-[1-(2,4-dimethylpiperazin-1-yl)-2-hydroxyethyl]-6-ethoxyphenol
CID 112540464
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
CID 83979954

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile (CID 112540199) is 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile is CC1CN(C)CCN1C(C#N)c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile?
The InChIKey is LCSARWJUCNLNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10-9-17(2)5-6-18(10)13(8-16)11-3-4-14(19)12(15)7-11/h3-4,7,10,13,19H,5-6,9H2,1-2H3.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile?
2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile has a molecular weight of 279.77 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).