2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile

C15H20ClN3O — CID 83979815

IUPAC2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
SMILESCCCOc1ccc(C(C#N)N2CCNCC2)cc1Cl
InChIInChI=1S/C15H20ClN3O/c1-2-9-20-15-4-3-12(10-13(15)16)14(11-17)19-7-5-18-6-8-19/h3-4,10,14,18H,2,5-9H2,1H3
InChIKeyLAWQWKCIDNGMAA-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.60
Rot. Bonds5

About 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile

2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile (PubChem CID 83979815) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
PubChem CID83979815
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
SMILESCCCOc1ccc(C(C#N)N2CCNCC2)cc1Cl
InChIInChI=1S/C15H20ClN3O/c1-2-9-20-15-4-3-12(10-13(15)16)14(11-17)19-7-5-18-6-8-19/h3-4,10,14,18H,2,5-9H2,1H3
InChIKeyLAWQWKCIDNGMAA-UHFFFAOYSA-N
XLogP2.60
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979892
2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979913
2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112540314
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
2-(3-bromo-4-propoxyphenyl)-2-piperazin-1-ylethanol
CID 83979796
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540186
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179
1-[(3,4-dichlorophenyl)-(3,4-diethoxyphenyl)methyl]piperazine
CID 5216730
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile?
The IUPAC name of 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile (CID 83979815) is 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile.
What is the SMILES notation for 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile?
The canonical SMILES for 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile is CCCOc1ccc(C(C#N)N2CCNCC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile?
The InChIKey is LAWQWKCIDNGMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-2-9-20-15-4-3-12(10-13(15)16)14(11-17)19-7-5-18-6-8-19/h3-4,10,14,18H,2,5-9H2,1H3.
What are the key properties of 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile?
2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile has a molecular weight of 293.80 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile is sourced from PubChem (CID 83979815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).