2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline

C15H13Br2NO2 — CID 43736621

IUPAC2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
SMILESBrc1ccc(Br)c(NCc2cccc3c2OCCO3)c1
InChIInChI=1S/C15H13Br2NO2/c16-11-4-5-12(17)13(8-11)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2
InChIKeyUCWMITILVJRYAC-UHFFFAOYSA-N
MW399.08 g/mol
LogP4.59
Rot. Bonds3

About 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline

2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline (PubChem CID 43736621) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline.

Molecular Properties

Compound Name2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
PubChem CID43736621
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
SMILESBrc1ccc(Br)c(NCc2cccc3c2OCCO3)c1
InChIInChI=1S/C15H13Br2NO2/c16-11-4-5-12(17)13(8-11)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2
InChIKeyUCWMITILVJRYAC-UHFFFAOYSA-N
XLogP4.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
2,5-dibromo-N-[(2,3-dimethylphenyl)methyl]aniline
CID 63446574
4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 107737691
2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 61391014
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
CID 107631640

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline?
The IUPAC name of 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline (CID 43736621) is 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline.
What is the SMILES notation for 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline?
The canonical SMILES for 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline is Brc1ccc(Br)c(NCc2cccc3c2OCCO3)c1.
What is the InChIKey of 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline?
The InChIKey is UCWMITILVJRYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c16-11-4-5-12(17)13(8-11)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2.
What are the key properties of 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline?
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline has a molecular weight of 399.08 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline is sourced from PubChem (CID 43736621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).