2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine

C10H12BrNO2 — CID 84709288

IUPAC2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine
SMILESNCCc1c(Br)ccc2c1COCO2
InChIInChI=1S/C10H12BrNO2/c11-9-1-2-10-8(5-13-6-14-10)7(9)3-4-12/h1-2H,3-6,12H2
InChIKeyBKRHVBUSCNWWJL-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.82
Rot. Bonds2

About 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine

2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine (PubChem CID 84709288) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine.

Molecular Properties

Compound Name2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine
PubChem CID84709288
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine
SMILESNCCc1c(Br)ccc2c1COCO2
InChIInChI=1S/C10H12BrNO2/c11-9-1-2-10-8(5-13-6-14-10)7(9)3-4-12/h1-2H,3-6,12H2
InChIKeyBKRHVBUSCNWWJL-UHFFFAOYSA-N
XLogP1.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-4H-1,3-benzodioxin-5-yl)methanol
CID 84704764
3-(6-fluoro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117302756
1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
CID 84708951
1-(6-fluoro-4H-1,3-benzodioxin-5-yl)-N-methylmethanamine
CID 84667457
4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117352753
2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117466612
1-[(6-fluoro-4H-1,3-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117321540
2-(5-fluoro-4H-1,3-benzodioxin-8-yl)ethanamine
CID 83880038
3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
CID 117356145
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine?
The IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine (CID 84709288) is 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine.
What is the SMILES notation for 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine?
The canonical SMILES for 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine is NCCc1c(Br)ccc2c1COCO2.
What is the InChIKey of 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine?
The InChIKey is BKRHVBUSCNWWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-9-1-2-10-8(5-13-6-14-10)7(9)3-4-12/h1-2H,3-6,12H2.
What are the key properties of 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine?
2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine has a molecular weight of 258.12 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine is sourced from PubChem (CID 84709288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).