1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine

C13H18BrNO2 — CID 117483586

IUPAC1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
SMILESCCc1c(CC(C)(C)N)cc(Br)c2c1OCO2
InChIInChI=1S/C13H18BrNO2/c1-4-9-8(6-13(2,3)15)5-10(14)12-11(9)16-7-17-12/h5H,4,6-7,15H2,1-3H3
InChIKeyOSBOEICJYNRAMR-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.02
Rot. Bonds3

About 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine

1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine (PubChem CID 117483586) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
PubChem CID117483586
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
SMILESCCc1c(CC(C)(C)N)cc(Br)c2c1OCO2
InChIInChI=1S/C13H18BrNO2/c1-4-9-8(6-13(2,3)15)5-10(14)12-11(9)16-7-17-12/h5H,4,6-7,15H2,1-3H3
InChIKeyOSBOEICJYNRAMR-UHFFFAOYSA-N
XLogP3.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3,4-methylenedioxyamphetamine
CID 43143800
1-(7-Bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanamine
CID 84045860
2-(7-Bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanamine
CID 84045861
1-(7-Bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84810181
1-(7-Bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 117441602
2-(4-Bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 117441609
2-(7-Bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 117441612
3-(7-Bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117441633
2-(7-Bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117441637
1-[(4-Bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117464675
1-[(6-Bromo-5-fluoro-1,3-benzodioxol-4-yl)methyl]cyclopropan-1-amine
CID 117464677
1-[(7-Bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117464678

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine (CID 117483586) is 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine is CCc1c(CC(C)(C)N)cc(Br)c2c1OCO2.
What is the InChIKey of 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
The InChIKey is OSBOEICJYNRAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-9-8(6-13(2,3)15)5-10(14)12-11(9)16-7-17-12/h5H,4,6-7,15H2,1-3H3.
What are the key properties of 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine?
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine has a molecular weight of 300.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 117483586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).