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

C13H16BrNO2 — CID 84815902

IUPAC1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
SMILESCCc1c2c(cc(Br)c1C1(N)CC1)OCCO2
InChIInChI=1S/C13H16BrNO2/c1-2-8-11(13(15)3-4-13)9(14)7-10-12(8)17-6-5-16-10/h7H,2-6,15H2,1H3
InChIKeyAEOXMDUKNDEJLS-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.73
Rot. Bonds2

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

1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine (PubChem CID 84815902) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
PubChem CID84815902
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
SMILESCCc1c2c(cc(Br)c1C1(N)CC1)OCCO2
InChIInChI=1S/C13H16BrNO2/c1-2-8-11(13(15)3-4-13)9(14)7-10-12(8)17-6-5-16-10/h7H,2-6,15H2,1H3
InChIKeyAEOXMDUKNDEJLS-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
CID 117422934
5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84813480
(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84713196
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117499282
7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678
1-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117452425
1-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117392155
(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 117400769
1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117293465
1-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117338688
2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 117460829

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine?
The IUPAC name of 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine (CID 84815902) is 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine.
What is the SMILES notation for 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine?
The canonical SMILES for 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine is CCc1c2c(cc(Br)c1C1(N)CC1)OCCO2.
What is the InChIKey of 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine?
The InChIKey is AEOXMDUKNDEJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-8-11(13(15)3-4-13)9(14)7-10-12(8)17-6-5-16-10/h7H,2-6,15H2,1H3.
What are the key properties of 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine?
1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine has a molecular weight of 298.18 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine is sourced from PubChem (CID 84815902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).