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

C16H21N3O2 — CID 43727317

IUPAC4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
SMILESCOc1ccc(O)c(CNC2CCCc3c2cnn3C)c1
InChIInChI=1S/C16H21N3O2/c1-19-15-5-3-4-14(13(15)10-18-19)17-9-11-8-12(21-2)6-7-16(11)20/h6-8,10,14,17,20H,3-5,9H2,1-2H3
InChIKeyQUPZJIGISJUSDX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.30
Rot. Bonds4

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

4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol (PubChem CID 43727317) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
PubChem CID43727317
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
SMILESCOc1ccc(O)c(CNC2CCCc3c2cnn3C)c1
InChIInChI=1S/C16H21N3O2/c1-19-15-5-3-4-14(13(15)10-18-19)17-9-11-8-12(21-2)6-7-16(11)20/h6-8,10,14,17,20H,3-5,9H2,1-2H3
InChIKeyQUPZJIGISJUSDX-UHFFFAOYSA-N
XLogP2.30
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.30
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 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol?
The IUPAC name of 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol (CID 43727317) is 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol is COc1ccc(O)c(CNC2CCCc3c2cnn3C)c1.
What is the InChIKey of 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol?
The InChIKey is QUPZJIGISJUSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19-15-5-3-4-14(13(15)10-18-19)17-9-11-8-12(21-2)6-7-16(11)20/h6-8,10,14,17,20H,3-5,9H2,1-2H3.
What are the key properties of 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol?
4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol has a molecular weight of 287.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 43727317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).