1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride

C16H17ClN2O4 — CID 54605734

IUPAC1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
SMILESCl.c1cc2c(cc1CNNCc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C16H16N2O4.ClH/c1-3-13-15(21-9-19-13)5-11(1)7-17-18-8-12-2-4-14-16(6-12)22-10-20-14;/h1-6,17-18H,7-10H2;1H
InChIKeyWRXNPEBABHJSAY-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.36
Rot. Bonds5

About 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride

1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride (PubChem CID 54605734) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride.

Molecular Properties

Compound Name1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
PubChem CID54605734
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
SMILESCl.c1cc2c(cc1CNNCc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C16H16N2O4.ClH/c1-3-13-15(21-9-19-13)5-11(1)7-17-18-8-12-2-4-14-16(6-12)22-10-20-14;/h1-6,17-18H,7-10H2;1H
InChIKeyWRXNPEBABHJSAY-UHFFFAOYSA-N
XLogP2.36
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
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N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride?
The IUPAC name of 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride (CID 54605734) is 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride.
What is the SMILES notation for 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride?
The canonical SMILES for 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride is Cl.c1cc2c(cc1CNNCc1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride?
The InChIKey is WRXNPEBABHJSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.ClH/c1-3-13-15(21-9-19-13)5-11(1)7-17-18-8-12-2-4-14-16(6-12)22-10-20-14;/h1-6,17-18H,7-10H2;1H.
What are the key properties of 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride?
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride has a molecular weight of 336.78 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride is sourced from PubChem (CID 54605734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).