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

C15H13Br2NO3 — CID 63046068

IUPAC2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
SMILESOc1ccc(CNc2cc3c(cc2Br)OCCO3)cc1Br
InChIInChI=1S/C15H13Br2NO3/c16-10-6-14-15(21-4-3-20-14)7-12(10)18-8-9-1-2-13(19)11(17)5-9/h1-2,5-7,18-19H,3-4,8H2
InChIKeyKSUPQANGAVPRJP-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.30
Rot. Bonds3

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

2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol (PubChem CID 63046068) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
PubChem CID63046068
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
SMILESOc1ccc(CNc2cc3c(cc2Br)OCCO3)cc1Br
InChIInChI=1S/C15H13Br2NO3/c16-10-6-14-15(21-4-3-20-14)7-12(10)18-8-9-1-2-13(19)11(17)5-9/h1-2,5-7,18-19H,3-4,8H2
InChIKeyKSUPQANGAVPRJP-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol (CID 63046068) is 2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol is Oc1ccc(CNc2cc3c(cc2Br)OCCO3)cc1Br.
What is the InChIKey of 2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
The InChIKey is KSUPQANGAVPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c16-10-6-14-15(21-4-3-20-14)7-12(10)18-8-9-1-2-13(19)11(17)5-9/h1-2,5-7,18-19H,3-4,8H2.
What are the key properties of 2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol?
2-bromo-4-[[(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-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol is sourced from PubChem (CID 63046068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).