N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine

C13H18BrNO2S — CID 115640069

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H18BrNO2S/c1-9(3-4-18-2)15-7-10-5-12-13(6-11(10)14)17-8-16-12/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyKTVKYBVKXYETNY-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.41
Rot. Bonds6

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115640069) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID115640069
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H18BrNO2S/c1-9(3-4-18-2)15-7-10-5-12-13(6-11(10)14)17-8-16-12/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyKTVKYBVKXYETNY-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine (CID 115640069) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is KTVKYBVKXYETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9(3-4-18-2)15-7-10-5-12-13(6-11(10)14)17-8-16-12/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 332.26 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 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]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115640069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).