1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine

C12H15ClN2O2 — CID 23289937

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESClc1cc2c(cc1CN1CCNCC1)OCO2
InChIInChI=1S/C12H15ClN2O2/c13-10-6-12-11(16-8-17-12)5-9(10)7-15-3-1-14-2-4-15/h5-6,14H,1-4,7-8H2
InChIKeyRGHWBNDQNGLQSU-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.47
Rot. Bonds2

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine (PubChem CID 23289937) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
PubChem CID23289937
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESClc1cc2c(cc1CN1CCNCC1)OCO2
InChIInChI=1S/C12H15ClN2O2/c13-10-6-12-11(16-8-17-12)5-9(10)7-15-3-1-14-2-4-15/h5-6,14H,1-4,7-8H2
InChIKeyRGHWBNDQNGLQSU-UHFFFAOYSA-N
XLogP1.47
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine 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

1-[(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117410722
1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 117390064
1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine
CID 117492577
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 77083186
1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
CID 117454652
1-[(2-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390256
7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole
CID 96679886
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 10248060

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine (CID 23289937) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine is Clc1cc2c(cc1CN1CCNCC1)OCO2.
What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine?
The InChIKey is RGHWBNDQNGLQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-6-12-11(16-8-17-12)5-9(10)7-15-3-1-14-2-4-15/h5-6,14H,1-4,7-8H2.
What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine?
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine has a molecular weight of 254.72 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 23289937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).