1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide

C13H21BrN2O3 — CID 12899422

IUPAC1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide
SMILESBr.COc1cc(N2CCNCC2)cc(OC)c1OC
InChIInChI=1S/C13H20N2O3.BrH/c1-16-11-8-10(15-6-4-14-5-7-15)9-12(17-2)13(11)18-3;/h8-9,14H,4-7H2,1-3H3;1H
InChIKeyNWMYZJOAUNJTAN-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.70
Rot. Bonds4

About 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide

1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide (PubChem CID 12899422) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide
PubChem CID12899422
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Name1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide
SMILESBr.COc1cc(N2CCNCC2)cc(OC)c1OC
InChIInChI=1S/C13H20N2O3.BrH/c1-16-11-8-10(15-6-4-14-5-7-15)9-12(17-2)13(11)18-3;/h8-9,14H,4-7H2,1-3H3;1H
InChIKeyNWMYZJOAUNJTAN-UHFFFAOYSA-N
XLogP1.70
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
1-(3,4-difluoro-5-methoxyphenyl)piperazine;ethane
CID 145414301
1-(3,5-dimethoxyphenyl)piperazine
CID 2736205
2-methoxy-4-piperazin-1-ylphenol
CID 24820540
ethane;1-(3-methoxy-4-methylphenyl)piperazine
CID 144693036
ethane;1-(4-ethyl-3-methoxyphenyl)piperazine
CID 176935078
1-(4-chloro-3-methoxyphenyl)piperazine;propane
CID 145414306
1-(4-ethoxy-3-methoxyphenyl)piperazine
CID 70276444
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
1-(4,5-dimethoxy-2-methylphenyl)piperazine
CID 82476463
6,7,8-trimethoxy-2-piperazin-1-ylquinazoline
CID 22707489
2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
CID 4670659

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide (CID 12899422) is 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide is Br.COc1cc(N2CCNCC2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide?
The InChIKey is NWMYZJOAUNJTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.BrH/c1-16-11-8-10(15-6-4-14-5-7-15)9-12(17-2)13(11)18-3;/h8-9,14H,4-7H2,1-3H3;1H.
What are the key properties of 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide?
1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide has a molecular weight of 333.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide is sourced from PubChem (CID 12899422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).