[2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate

C14H21N3O2 — CID 126488967

IUPAC[2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate
SMILESCNc1ccc(C)c(OC(=O)CN2CCNCC2)c1
InChIInChI=1S/C14H21N3O2/c1-11-3-4-12(15-2)9-13(11)19-14(18)10-17-7-5-16-6-8-17/h3-4,9,15-16H,5-8,10H2,1-2H3
InChIKeyDOJNJFGLRAHDFS-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.85
Rot. Bonds4

About [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate

[2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate (PubChem CID 126488967) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate.

Molecular Properties

Compound Name[2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate
PubChem CID126488967
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate
SMILESCNc1ccc(C)c(OC(=O)CN2CCNCC2)c1
InChIInChI=1S/C14H21N3O2/c1-11-3-4-12(15-2)9-13(11)19-14(18)10-17-7-5-16-6-8-17/h3-4,9,15-16H,5-8,10H2,1-2H3
InChIKeyDOJNJFGLRAHDFS-UHFFFAOYSA-N
XLogP0.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate?
The IUPAC name of [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate (CID 126488967) is [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate.
What is the SMILES notation for [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate?
The canonical SMILES for [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate is CNc1ccc(C)c(OC(=O)CN2CCNCC2)c1.
What is the InChIKey of [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate?
The InChIKey is DOJNJFGLRAHDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-3-4-12(15-2)9-13(11)19-14(18)10-17-7-5-16-6-8-17/h3-4,9,15-16H,5-8,10H2,1-2H3.
What are the key properties of [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate?
[2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate has a molecular weight of 263.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(methylamino)phenyl] 2-piperazin-1-ylacetate is sourced from PubChem (CID 126488967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).