2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol

C14H13BrN4O — CID 146669502

IUPAC2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
SMILESNc1cc(CNc2cc(Br)cc3[nH]ncc23)ccc1O
InChIInChI=1S/C14H13BrN4O/c15-9-4-12(10-7-18-19-13(10)5-9)17-6-8-1-2-14(20)11(16)3-8/h1-5,7,17,20H,6,16H2,(H,18,19)
InChIKeyCLDUURLWVYHGGY-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.23
Rot. Bonds3

About 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol

2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol (PubChem CID 146669502) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
PubChem CID146669502
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
SMILESNc1cc(CNc2cc(Br)cc3[nH]ncc23)ccc1O
InChIInChI=1S/C14H13BrN4O/c15-9-4-12(10-7-18-19-13(10)5-9)17-6-8-1-2-14(20)11(16)3-8/h1-5,7,17,20H,6,16H2,(H,18,19)
InChIKeyCLDUURLWVYHGGY-UHFFFAOYSA-N
XLogP3.23
TPSA86.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol?
The IUPAC name of 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol (CID 146669502) is 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol is Nc1cc(CNc2cc(Br)cc3[nH]ncc23)ccc1O.
What is the InChIKey of 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol?
The InChIKey is CLDUURLWVYHGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c15-9-4-12(10-7-18-19-13(10)5-9)17-6-8-1-2-14(20)11(16)3-8/h1-5,7,17,20H,6,16H2,(H,18,19).
What are the key properties of 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol?
2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol has a molecular weight of 333.19 g/mol, XLogP of 3.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 146669502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).