2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol

C13H11ClN4O — CID 22066403

IUPAC2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol
SMILESNCc1cc(Cl)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C13H11ClN4O/c14-9-5-8(7-15)13(19)12(6-9)18-16-10-3-1-2-4-11(10)17-18/h1-6,19H,7,15H2
InChIKeyVSKLBOZQMBJKBZ-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.24
Rot. Bonds2

About 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol

2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol (PubChem CID 22066403) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol.

Molecular Properties

Compound Name2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol
PubChem CID22066403
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol
SMILESNCc1cc(Cl)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C13H11ClN4O/c14-9-5-8(7-15)13(19)12(6-9)18-16-10-3-1-2-4-11(10)17-18/h1-6,19H,7,15H2
InChIKeyVSKLBOZQMBJKBZ-UHFFFAOYSA-N
XLogP2.24
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol?
The IUPAC name of 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol (CID 22066403) is 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol.
What is the SMILES notation for 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol?
The canonical SMILES for 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol is NCc1cc(Cl)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol?
The InChIKey is VSKLBOZQMBJKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-9-5-8(7-15)13(19)12(6-9)18-16-10-3-1-2-4-11(10)17-18/h1-6,19H,7,15H2.
What are the key properties of 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol?
2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol has a molecular weight of 274.71 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(benzotriazol-2-yl)-4-chlorophenol is sourced from PubChem (CID 22066403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).