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

C15H13Br2NO3 — CID 107737691

IUPAC4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
SMILESOc1ccc(Br)cc1CNc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H13Br2NO3/c16-10-1-2-13(19)9(5-10)8-18-12-7-15-14(6-11(12)17)20-3-4-21-15/h1-2,5-7,18-19H,3-4,8H2
InChIKeyIVGJOQBZSFEQDS-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.30
Rot. Bonds3

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

4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol (PubChem CID 107737691) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
PubChem CID107737691
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
SMILESOc1ccc(Br)cc1CNc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H13Br2NO3/c16-10-1-2-13(19)9(5-10)8-18-12-7-15-14(6-11(12)17)20-3-4-21-15/h1-2,5-7,18-19H,3-4,8H2
InChIKeyIVGJOQBZSFEQDS-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 63046068
2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 61391014
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
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62346149
6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 81262520
4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
6-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62121624
4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107737917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol (CID 107737691) is 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol is Oc1ccc(Br)cc1CNc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The InChIKey is IVGJOQBZSFEQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c16-10-1-2-13(19)9(5-10)8-18-12-7-15-14(6-11(12)17)20-3-4-21-15/h1-2,5-7,18-19H,3-4,8H2.
What are the key properties of 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
4-bromo-2-[[(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 4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol is sourced from PubChem (CID 107737691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).