6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol

C14H11BrClNO3 — CID 81262520

IUPAC6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNc1ccc(Cl)cc1Br)OCO2
InChIInChI=1S/C14H11BrClNO3/c15-10-4-9(16)1-2-11(10)17-6-8-3-13-14(5-12(8)18)20-7-19-13/h1-5,17-18H,6-7H2
InChIKeyDYLDAIOIVOQSAU-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.15
Rot. Bonds3

About 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol

6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 81262520) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
PubChem CID81262520
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNc1ccc(Cl)cc1Br)OCO2
InChIInChI=1S/C14H11BrClNO3/c15-10-4-9(16)1-2-11(10)17-6-8-3-13-14(5-12(8)18)20-7-19-13/h1-5,17-18H,6-7H2
InChIKeyDYLDAIOIVOQSAU-UHFFFAOYSA-N
XLogP4.15
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 55013206
6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 65467963
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985
N-[(2-aminophenyl)methyl]-2-bromo-4-chloroaniline
CID 81262192
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040
4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 107737691
[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol
CID 81263655

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol (CID 81262520) is 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CNc1ccc(Cl)cc1Br)OCO2.
What is the InChIKey of 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is DYLDAIOIVOQSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c15-10-4-9(16)1-2-11(10)17-6-8-3-13-14(5-12(8)18)20-7-19-13/h1-5,17-18H,6-7H2.
What are the key properties of 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol?
6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 356.60 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 81262520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).