2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol

C12H14BrN3O — CID 61392128

IUPAC2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCn1cc(CNCc2cccc(Br)c2O)cn1
InChIInChI=1S/C12H14BrN3O/c1-16-8-9(6-15-16)5-14-7-10-3-2-4-11(13)12(10)17/h2-4,6,8,14,17H,5,7H2,1H3
InChIKeyVHWUMQQIWQGWPP-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.18
Rot. Bonds4

About 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol

2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol (PubChem CID 61392128) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
PubChem CID61392128
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCn1cc(CNCc2cccc(Br)c2O)cn1
InChIInChI=1S/C12H14BrN3O/c1-16-8-9(6-15-16)5-14-7-10-3-2-4-11(13)12(10)17/h2-4,6,8,14,17H,5,7H2,1H3
InChIKeyVHWUMQQIWQGWPP-UHFFFAOYSA-N
XLogP2.18
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.18
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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Related Compounds

2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 112554197
N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 61390113
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
CID 126964493
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
1-isoquinolin-5-yl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 62823191
2-bromo-6-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenol
CID 61390527
1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 124694603
1-(4,5-dibromothiophen-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 102834954
2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
CID 103735468
2-bromo-6-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenol
CID 62732578
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
1-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 19626513

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol (CID 61392128) is 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol is Cn1cc(CNCc2cccc(Br)c2O)cn1.
What is the InChIKey of 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The InChIKey is VHWUMQQIWQGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-16-8-9(6-15-16)5-14-7-10-3-2-4-11(13)12(10)17/h2-4,6,8,14,17H,5,7H2,1H3.
What are the key properties of 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol?
2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol has a molecular weight of 296.17 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol is sourced from PubChem (CID 61392128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).