2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine

C12H16BrNO2 — CID 117460829

IUPAC2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
SMILESCCc1c(CCN)cc2c(c1Br)OCCO2
InChIInChI=1S/C12H16BrNO2/c1-2-9-8(3-4-14)7-10-12(11(9)13)16-6-5-15-10/h7H,2-6,14H2,1H3
InChIKeyPDNTYFGIUUWKHS-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.28
Rot. Bonds3

About 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine

2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine (PubChem CID 117460829) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
PubChem CID117460829
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
SMILESCCc1c(CCN)cc2c(c1Br)OCCO2
InChIInChI=1S/C12H16BrNO2/c1-2-9-8(3-4-14)7-10-12(11(9)13)16-6-5-15-10/h7H,2-6,14H2,1H3
InChIKeyPDNTYFGIUUWKHS-UHFFFAOYSA-N
XLogP2.28
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117432711
N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117464987
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877
(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84713196
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
1-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84715496
(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117411650
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678
3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117470159

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine?
The IUPAC name of 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine (CID 117460829) is 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine is CCc1c(CCN)cc2c(c1Br)OCCO2.
What is the InChIKey of 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine?
The InChIKey is PDNTYFGIUUWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-9-8(3-4-14)7-10-12(11(9)13)16-6-5-15-10/h7H,2-6,14H2,1H3.
What are the key properties of 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine?
2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine has a molecular weight of 286.17 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine is sourced from PubChem (CID 117460829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).