N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine

C12H16BrNO4S — CID 54904405

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H16BrNO4S/c1-19(15,16)4-2-3-14-7-9-5-11-12(6-10(9)13)18-8-17-11/h5-6,14H,2-4,7-8H2,1H3
InChIKeyCOZXRAARZWKJLS-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.70
Rot. Bonds6

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54904405) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID54904405
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H16BrNO4S/c1-19(15,16)4-2-3-14-7-9-5-11-12(6-10(9)13)18-8-17-11/h5-6,14H,2-4,7-8H2,1H3
InChIKeyCOZXRAARZWKJLS-UHFFFAOYSA-N
XLogP1.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
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
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
CID 113237593
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-(dimethylamino)ethoxy]ethanamine
CID 103952766
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
CID 43392051
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843610
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine (CID 54904405) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is COZXRAARZWKJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-19(15,16)4-2-3-14-7-9-5-11-12(6-10(9)13)18-8-17-11/h5-6,14H,2-4,7-8H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 350.23 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54904405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).