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

C13H16BrNO3 — CID 82725545

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H16BrNO3/c1-8-11(2-3-16-8)15-6-9-4-12-13(5-10(9)14)18-7-17-12/h4-5,8,11,15H,2-3,6-7H2,1H3
InChIKeyJSYYRVDBNGQEBV-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.44
Rot. Bonds3

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine (PubChem CID 82725545) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine
PubChem CID82725545
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H16BrNO3/c1-8-11(2-3-16-8)15-6-9-4-12-13(5-10(9)14)18-7-17-12/h4-5,8,11,15H,2-3,6-7H2,1H3
InChIKeyJSYYRVDBNGQEBV-UHFFFAOYSA-N
XLogP2.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.44
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]-2-methyloxolan-3-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine (CID 82725545) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine is CC1OCCC1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine?
The InChIKey is JSYYRVDBNGQEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-11(2-3-16-8)15-6-9-4-12-13(5-10(9)14)18-7-17-12/h4-5,8,11,15H,2-3,6-7H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine has a molecular weight of 314.18 g/mol, XLogP of 2.44, 3 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]-2-methyloxolan-3-amine is sourced from PubChem (CID 82725545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).