2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol

C15H13Br2NO3 — CID 61391014

IUPAC2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H13Br2NO3/c16-10-3-1-2-9(15(10)19)8-18-12-7-14-13(6-11(12)17)20-4-5-21-14/h1-3,6-7,18-19H,4-5,8H2
InChIKeyMHOITFQXUGWZJK-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.30
Rot. Bonds3

About 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol

2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol (PubChem CID 61391014) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
PubChem CID61391014
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H13Br2NO3/c16-10-3-1-2-9(15(10)19)8-18-12-7-14-13(6-11(12)17)20-4-5-21-14/h1-3,6-7,18-19H,4-5,8H2
InChIKeyMHOITFQXUGWZJK-UHFFFAOYSA-N
XLogP4.30
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 107737691
6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 122157326
2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 63046068
6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681752
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43736621
6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62085901
2-bromo-6-[(4-bromo-2-methylanilino)methyl]phenol
CID 61390276
2-bromo-6-[(2,5-dimethylanilino)methyl]phenol
CID 61390137
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
CID 63477386
2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 62810492
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol (CID 61391014) is 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol is Oc1c(Br)cccc1CNc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The InChIKey is MHOITFQXUGWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c16-10-3-1-2-9(15(10)19)8-18-12-7-14-13(6-11(12)17)20-4-5-21-14/h1-3,6-7,18-19H,4-5,8H2.
What are the key properties of 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol has a molecular weight of 415.08 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol is sourced from PubChem (CID 61391014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).