N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine

C11H15BrN2O2 — CID 60887613

IUPACN'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
SMILESNCCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H15BrN2O2/c12-9-5-11-10(15-7-16-11)4-8(9)6-14-3-1-2-13/h4-5,14H,1-3,6-7,13H2
InChIKeyWNJIEWWTPKSQFO-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.62
Rot. Bonds5

About N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine

N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine (PubChem CID 60887613) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
PubChem CID60887613
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC NameN'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
SMILESNCCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H15BrN2O2/c12-9-5-11-10(15-7-16-11)4-8(9)6-14-3-1-2-13/h4-5,14H,1-3,6-7,13H2
InChIKeyWNJIEWWTPKSQFO-UHFFFAOYSA-N
XLogP1.62
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine 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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904405
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
CID 113237593
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952766
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177

Frequently Asked Questions

What is the IUPAC name of N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine (CID 60887613) is N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine is NCCCNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine?
The InChIKey is WNJIEWWTPKSQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c12-9-5-11-10(15-7-16-11)4-8(9)6-14-3-1-2-13/h4-5,14H,1-3,6-7,13H2.
What are the key properties of N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine?
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine has a molecular weight of 287.16 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 60887613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).