1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine

C13H16BrNO2 — CID 117480231

IUPAC1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
SMILESCc1c(Br)cc2c(c1C1(C(C)N)CC1)OCO2
InChIInChI=1S/C13H16BrNO2/c1-7-9(14)5-10-12(17-6-16-10)11(7)13(3-4-13)8(2)15/h5,8H,3-4,6,15H2,1-2H3
InChIKeyIUKXJNOBSWVNAT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.87
Rot. Bonds2

About 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine

1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine (PubChem CID 117480231) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
PubChem CID117480231
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
SMILESCc1c(Br)cc2c(c1C1(C(C)N)CC1)OCO2
InChIInChI=1S/C13H16BrNO2/c1-7-9(14)5-10-12(17-6-16-10)11(7)13(3-4-13)8(2)15/h5,8H,3-4,6,15H2,1-2H3
InChIKeyIUKXJNOBSWVNAT-UHFFFAOYSA-N
XLogP2.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine (CID 117480231) is 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine is Cc1c(Br)cc2c(c1C1(C(C)N)CC1)OCO2.
What is the InChIKey of 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine?
The InChIKey is IUKXJNOBSWVNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-7-9(14)5-10-12(17-6-16-10)11(7)13(3-4-13)8(2)15/h5,8H,3-4,6,15H2,1-2H3.
What are the key properties of 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine?
1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine has a molecular weight of 298.18 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 117480231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).