6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol

C14H11Cl2NO3 — CID 65467963

IUPAC6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNc1c(Cl)cccc1Cl)OCO2
InChIInChI=1S/C14H11Cl2NO3/c15-9-2-1-3-10(16)14(9)17-6-8-4-12-13(5-11(8)18)20-7-19-12/h1-5,17-18H,6-7H2
InChIKeyGSBLPYLEHZANAB-UHFFFAOYSA-N
MW312.15 g/mol
LogP4.04
Rot. Bonds3

About 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol

6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 65467963) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol
PubChem CID65467963
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNc1c(Cl)cccc1Cl)OCO2
InChIInChI=1S/C14H11Cl2NO3/c15-9-2-1-3-10(16)14(9)17-6-8-4-12-13(5-11(8)18)20-7-19-12/h1-5,17-18H,6-7H2
InChIKeyGSBLPYLEHZANAB-UHFFFAOYSA-N
XLogP4.04
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 54.04
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-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
CID 66252033
6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 55013206
6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 81262520
6-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-1,3-benzodioxol-5-ol
CID 27080619
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015
2-[(2-chloro-6-methylanilino)methyl]-4-fluorophenol
CID 107694475
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
2-chloro-6-[(2,6-dichloro-4-fluoroanilino)methyl]phenol
CID 112607220
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichloroanilino)propanamide
CID 109042278
2,6-dichloro-N-[(2-fluorophenyl)methyl]aniline
CID 65469329

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol (CID 65467963) is 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CNc1c(Cl)cccc1Cl)OCO2.
What is the InChIKey of 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is GSBLPYLEHZANAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c15-9-2-1-3-10(16)14(9)17-6-8-4-12-13(5-11(8)18)20-7-19-12/h1-5,17-18H,6-7H2.
What are the key properties of 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol?
6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 312.15 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 65467963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).