1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine

C13H16BrNO2 — CID 117480230

IUPAC1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2ccc3c(c2Br)OCCO3)CC1
InChIInChI=1S/C13H16BrNO2/c1-8(15)13(4-5-13)9-2-3-10-12(11(9)14)17-7-6-16-10/h2-3,8H,4-7,15H2,1H3
InChIKeyLLSCQVOMYOXVLW-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.60
Rot. Bonds2

About 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine

1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine (PubChem CID 117480230) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
PubChem CID117480230
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2ccc3c(c2Br)OCCO3)CC1
InChIInChI=1S/C13H16BrNO2/c1-8(15)13(4-5-13)9-2-3-10-12(11(9)14)17-7-6-16-10/h2-3,8H,4-7,15H2,1H3
InChIKeyLLSCQVOMYOXVLW-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117342273
1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117346753
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117398310
[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
CID 117422974
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
1-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84796229
1-[1-(2-bromo-3-fluorophenyl)cyclopropyl]ethanamine
CID 117398469
2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117498112
1-[1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117371392

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine (CID 117480230) is 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine is CC(N)C1(c2ccc3c(c2Br)OCCO3)CC1.
What is the InChIKey of 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine?
The InChIKey is LLSCQVOMYOXVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8(15)13(4-5-13)9-2-3-10-12(11(9)14)17-7-6-16-10/h2-3,8H,4-7,15H2,1H3.
What are the key properties of 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine?
1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine has a molecular weight of 298.18 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 117480230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).