N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine

C11H16N2O2 — CID 60890082

IUPACN'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
SMILESNCCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H16N2O2/c12-4-1-5-13-7-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,13H,1,4-5,7-8,12H2
InChIKeyUWKUKETZVOMOFS-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.85
Rot. Bonds5

About N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine

N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine (PubChem CID 60890082) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
PubChem CID60890082
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
SMILESNCCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H16N2O2/c12-4-1-5-13-7-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,13H,1,4-5,7-8,12H2
InChIKeyUWKUKETZVOMOFS-UHFFFAOYSA-N
XLogP0.85
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
CID 60894893
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine (CID 60890082) is N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine is NCCCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine?
The InChIKey is UWKUKETZVOMOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-4-1-5-13-7-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,13H,1,4-5,7-8,12H2.
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine?
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine has a molecular weight of 208.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 60890082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).