1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine

C13H18N2O2 — CID 64953784

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
SMILESCC1CN(Cc2ccc3c(c2)OCO3)CCN1
InChIInChI=1S/C13H18N2O2/c1-10-7-15(5-4-14-10)8-11-2-3-12-13(6-11)17-9-16-12/h2-3,6,10,14H,4-5,7-9H2,1H3
InChIKeyLJBBDTQOVZCCCR-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.21
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine (PubChem CID 64953784) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
PubChem CID64953784
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
SMILESCC1CN(Cc2ccc3c(c2)OCO3)CCN1
InChIInChI=1S/C13H18N2O2/c1-10-7-15(5-4-14-10)8-11-2-3-12-13(6-11)17-9-16-12/h2-3,6,10,14H,4-5,7-9H2,1H3
InChIKeyLJBBDTQOVZCCCR-UHFFFAOYSA-N
XLogP1.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
CID 64950183
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11341940
1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372030
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11341939
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97388831
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine (CID 64953784) is 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine is CC1CN(Cc2ccc3c(c2)OCO3)CCN1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine?
The InChIKey is LJBBDTQOVZCCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-7-15(5-4-14-10)8-11-2-3-12-13(6-11)17-9-16-12/h2-3,6,10,14H,4-5,7-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine has a molecular weight of 234.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine is sourced from PubChem (CID 64953784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).