2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol

C17H16BrN3O — CID 1096475

IUPAC2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
SMILESCn1c(-c2cccc(Br)c2)cnc1NCc1ccccc1O
InChIInChI=1S/C17H16BrN3O/c1-21-15(12-6-4-7-14(18)9-12)11-20-17(21)19-10-13-5-2-3-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20)
InChIKeyYVIVXUHTHBRSKQ-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.17
Rot. Bonds4

About 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol

2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol (PubChem CID 1096475) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
PubChem CID1096475
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
SMILESCn1c(-c2cccc(Br)c2)cnc1NCc1ccccc1O
InChIInChI=1S/C17H16BrN3O/c1-21-15(12-6-4-7-14(18)9-12)11-20-17(21)19-10-13-5-2-3-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20)
InChIKeyYVIVXUHTHBRSKQ-UHFFFAOYSA-N
XLogP4.17
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol (CID 1096475) is 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol is Cn1c(-c2cccc(Br)c2)cnc1NCc1ccccc1O.
What is the InChIKey of 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol?
The InChIKey is YVIVXUHTHBRSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c1-21-15(12-6-4-7-14(18)9-12)11-20-17(21)19-10-13-5-2-3-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20).
What are the key properties of 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol?
2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol has a molecular weight of 358.24 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 1096475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).