4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol

C13H16BrN3O — CID 113434581

IUPAC4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
SMILESCn1ccc(CCNCc2cc(Br)ccc2O)n1
InChIInChI=1S/C13H16BrN3O/c1-17-7-5-12(16-17)4-6-15-9-10-8-11(14)2-3-13(10)18/h2-3,5,7-8,15,18H,4,6,9H2,1H3
InChIKeyBKRYBSDXIYZCOY-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.22
Rot. Bonds5

About 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol

4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol (PubChem CID 113434581) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
PubChem CID113434581
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
SMILESCn1ccc(CCNCc2cc(Br)ccc2O)n1
InChIInChI=1S/C13H16BrN3O/c1-17-7-5-12(16-17)4-6-15-9-10-8-11(14)2-3-13(10)18/h2-3,5,7-8,15,18H,4,6,9H2,1H3
InChIKeyBKRYBSDXIYZCOY-UHFFFAOYSA-N
XLogP2.22
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626755
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
4-bromo-2-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 103773788
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113461526
4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104651121
2-(1-methylpyrazol-3-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 104626854
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
CID 114144038
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 113229731
1,5-dimethyl-4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 104626788

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol (CID 113434581) is 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol is Cn1ccc(CCNCc2cc(Br)ccc2O)n1.
What is the InChIKey of 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The InChIKey is BKRYBSDXIYZCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-17-7-5-12(16-17)4-6-15-9-10-8-11(14)2-3-13(10)18/h2-3,5,7-8,15,18H,4,6,9H2,1H3.
What are the key properties of 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol?
4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol has a molecular weight of 310.19 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 113434581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).