2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol

C14H18BrN3O2 — CID 61214585

IUPAC2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol
SMILESCOc1cc(CNCCc2nccn2C)cc(Br)c1O
InChIInChI=1S/C14H18BrN3O2/c1-18-6-5-17-13(18)3-4-16-9-10-7-11(15)14(19)12(8-10)20-2/h5-8,16,19H,3-4,9H2,1-2H3
InChIKeyGKWVLMMWTSTSCR-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.23
Rot. Bonds6

About 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol

2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol (PubChem CID 61214585) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol
PubChem CID61214585
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol
SMILESCOc1cc(CNCCc2nccn2C)cc(Br)c1O
InChIInChI=1S/C14H18BrN3O2/c1-18-6-5-17-13(18)3-4-16-9-10-7-11(15)14(19)12(8-10)20-2/h5-8,16,19H,3-4,9H2,1-2H3
InChIKeyGKWVLMMWTSTSCR-UHFFFAOYSA-N
XLogP2.23
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenol
CID 107740789
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
CID 65341146
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 103350731
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
CID 116642924
2-[2-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528447
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212601
N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527207
N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212034
N-[[3-methoxy-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 114527142

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol (CID 61214585) is 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol is COc1cc(CNCCc2nccn2C)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol?
The InChIKey is GKWVLMMWTSTSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-18-6-5-17-13(18)3-4-16-9-10-7-11(15)14(19)12(8-10)20-2/h5-8,16,19H,3-4,9H2,1-2H3.
What are the key properties of 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol?
2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol has a molecular weight of 340.22 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 61214585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).