2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol

C16H14BrN3O — CID 61391383

IUPAC2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C16H14BrN3O/c17-14-3-1-2-12(16(14)21)8-19-13-6-4-11(5-7-13)15-9-18-10-20-15/h1-7,9-10,19,21H,8H2,(H,18,20)
InChIKeyPIVVUHCXTGIVMH-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.16
Rot. Bonds4

About 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol

2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol (PubChem CID 61391383) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol
PubChem CID61391383
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C16H14BrN3O/c17-14-3-1-2-12(16(14)21)8-19-13-6-4-11(5-7-13)15-9-18-10-20-15/h1-7,9-10,19,21H,8H2,(H,18,20)
InChIKeyPIVVUHCXTGIVMH-UHFFFAOYSA-N
XLogP4.16
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol (CID 61391383) is 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol is Oc1c(Br)cccc1CNc1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol?
The InChIKey is PIVVUHCXTGIVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-14-3-1-2-12(16(14)21)8-19-13-6-4-11(5-7-13)15-9-18-10-20-15/h1-7,9-10,19,21H,8H2,(H,18,20).
What are the key properties of 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol?
2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol has a molecular weight of 344.21 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol is sourced from PubChem (CID 61391383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).