2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol

C15H18BrN3O — CID 61391448

IUPAC2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
SMILESCn1ncc2c1CCCC2NCc1cccc(Br)c1O
InChIInChI=1S/C15H18BrN3O/c1-19-14-7-3-6-13(11(14)9-18-19)17-8-10-4-2-5-12(16)15(10)20/h2,4-5,9,13,17,20H,3,6-8H2,1H3
InChIKeyGSSGIYVOPHFRFR-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.06
Rot. Bonds3

About 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol

2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol (PubChem CID 61391448) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
PubChem CID61391448
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
SMILESCn1ncc2c1CCCC2NCc1cccc(Br)c1O
InChIInChI=1S/C15H18BrN3O/c1-19-14-7-3-6-13(11(14)9-18-19)17-8-10-4-2-5-12(16)15(10)20/h2,4-5,9,13,17,20H,3,6-8H2,1H3
InChIKeyGSSGIYVOPHFRFR-UHFFFAOYSA-N
XLogP3.06
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol (CID 61391448) is 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol is Cn1ncc2c1CCCC2NCc1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol?
The InChIKey is GSSGIYVOPHFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-19-14-7-3-6-13(11(14)9-18-19)17-8-10-4-2-5-12(16)15(10)20/h2,4-5,9,13,17,20H,3,6-8H2,1H3.
What are the key properties of 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol?
2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol has a molecular weight of 336.23 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 61391448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).