6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol

C13H11ClN2O3 — CID 55013206

IUPAC6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNc1cccnc1Cl)OCO2
InChIInChI=1S/C13H11ClN2O3/c14-13-9(2-1-3-15-13)16-6-8-4-11-12(5-10(8)17)19-7-18-11/h1-5,16-17H,6-7H2
InChIKeyQASDETHZYGHQQR-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.78
Rot. Bonds3

About 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol

6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 55013206) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID55013206
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNc1cccnc1Cl)OCO2
InChIInChI=1S/C13H11ClN2O3/c14-13-9(2-1-3-15-13)16-6-8-4-11-12(5-10(8)17)19-7-18-11/h1-5,16-17H,6-7H2
InChIKeyQASDETHZYGHQQR-UHFFFAOYSA-N
XLogP2.78
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol
CID 61319295
6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 65467963
6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 81262520
2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol
CID 61390833
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide
CID 44999738
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloropyridin-3-amine
CID 43689958
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxypyridin-3-amine
CID 43706525
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
2-chloro-N-(furan-3-ylmethyl)pyridin-3-amine
CID 63204400
2-chloro-N-(furan-2-ylmethyl)pyridin-3-amine
CID 43689872
2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]pyridin-3-amine
CID 62086085

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol (CID 55013206) is 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CNc1cccnc1Cl)OCO2.
What is the InChIKey of 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is QASDETHZYGHQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-13-9(2-1-3-15-13)16-6-8-4-11-12(5-10(8)17)19-7-18-11/h1-5,16-17H,6-7H2.
What are the key properties of 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol?
6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 278.69 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 55013206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).