2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile

C15H20ClN3O — CID 83979892

IUPAC2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile
SMILESCC(C)Oc1ccc(C(C#N)N2CCNCC2)cc1Cl
InChIInChI=1S/C15H20ClN3O/c1-11(2)20-15-4-3-12(9-13(15)16)14(10-17)19-7-5-18-6-8-19/h3-4,9,11,14,18H,5-8H2,1-2H3
InChIKeyYDMVHJZZDLWOOB-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.60
Rot. Bonds4

About 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile

2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile (PubChem CID 83979892) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile
PubChem CID83979892
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile
SMILESCC(C)Oc1ccc(C(C#N)N2CCNCC2)cc1Cl
InChIInChI=1S/C15H20ClN3O/c1-11(2)20-15-4-3-12(9-13(15)16)14(10-17)19-7-5-18-6-8-19/h3-4,9,11,14,18H,5-8H2,1-2H3
InChIKeyYDMVHJZZDLWOOB-UHFFFAOYSA-N
XLogP2.60
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979815
2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979913
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179
2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
CID 112540127
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 104816463
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpiperazine
CID 82305373
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
CID 171165767

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile?
The IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile (CID 83979892) is 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile.
What is the SMILES notation for 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile?
The canonical SMILES for 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile is CC(C)Oc1ccc(C(C#N)N2CCNCC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile?
The InChIKey is YDMVHJZZDLWOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-11(2)20-15-4-3-12(9-13(15)16)14(10-17)19-7-5-18-6-8-19/h3-4,9,11,14,18H,5-8H2,1-2H3.
What are the key properties of 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile?
2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile has a molecular weight of 293.80 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile is sourced from PubChem (CID 83979892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).