[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine

C20H25N3O2 — CID 39147920

IUPAC[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
SMILESNCc1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H25N3O2/c21-12-16-2-1-3-17(10-16)13-22-6-8-23(9-7-22)14-18-4-5-19-20(11-18)25-15-24-19/h1-5,10-11H,6-9,12-15,21H2
InChIKeyZLROQBMEICZZDK-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.19
Rot. Bonds5

About [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine

[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine (PubChem CID 39147920) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
PubChem CID39147920
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
SMILESNCc1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H25N3O2/c21-12-16-2-1-3-17(10-16)13-22-6-8-23(9-7-22)14-18-4-5-19-20(11-18)25-15-24-19/h1-5,10-11H,6-9,12-15,21H2
InChIKeyZLROQBMEICZZDK-UHFFFAOYSA-N
XLogP2.19
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine with MolForge

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108519066
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[4-[[3-(aminomethyl)phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62886075
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 163310893

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine?
The IUPAC name of [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine (CID 39147920) is [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine.
What is the SMILES notation for [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine?
The canonical SMILES for [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine is NCc1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine?
The InChIKey is ZLROQBMEICZZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c21-12-16-2-1-3-17(10-16)13-22-6-8-23(9-7-22)14-18-4-5-19-20(11-18)25-15-24-19/h1-5,10-11H,6-9,12-15,21H2.
What are the key properties of [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine?
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine has a molecular weight of 339.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 39147920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).