2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid

C19H17BrClN3O5 — CID 163327436

IUPAC2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid
SMILESCn1c(-c2cccc(Br)c2)cnc1NCc1cc(Cl)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C17H15BrClN3O.C2H2O4/c1-22-15(11-3-2-4-13(18)7-11)10-21-17(22)20-9-12-8-14(19)5-6-16(12)23;3-1(4)2(5)6/h2-8,10,23H,9H2,1H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyXMYOUWKXBBTRBB-UHFFFAOYSA-N
MW482.72 g/mol
LogP3.98
Rot. Bonds4

About 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid

2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid (PubChem CID 163327436) has the molecular formula C19H17BrClN3O5 and a molecular weight of 482.72 g/mol. Its IUPAC name is 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid.

Molecular Properties

Compound Name2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid
PubChem CID163327436
Molecular FormulaC19H17BrClN3O5
Molecular Weight482.72 g/mol
Exact Mass481.00
IUPAC Name2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid
SMILESCn1c(-c2cccc(Br)c2)cnc1NCc1cc(Cl)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C17H15BrClN3O.C2H2O4/c1-22-15(11-3-2-4-13(18)7-11)10-21-17(22)20-9-12-8-14(19)5-6-16(12)23;3-1(4)2(5)6/h2-8,10,23H,9H2,1H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyXMYOUWKXBBTRBB-UHFFFAOYSA-N
XLogP3.98
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 146051212
5-(3-bromophenyl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 3590512
4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327011
4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 35264066
2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163326889
N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
CID 163327530
4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol
CID 4264769
N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid
CID 163327080
2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327488
2-[[[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]amino]methyl]phenol
CID 3533703
5-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-1-methylimidazol-2-amine
CID 5007212
5-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 3913785

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid?
The IUPAC name of 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid (CID 163327436) is 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid.
What is the SMILES notation for 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid?
The canonical SMILES for 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid is Cn1c(-c2cccc(Br)c2)cnc1NCc1cc(Cl)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid?
The InChIKey is XMYOUWKXBBTRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O.C2H2O4/c1-22-15(11-3-2-4-13(18)7-11)10-21-17(22)20-9-12-8-14(19)5-6-16(12)23;3-1(4)2(5)6/h2-8,10,23H,9H2,1H3,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid?
2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid has a molecular weight of 482.72 g/mol, XLogP of 3.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid is sourced from PubChem (CID 163327436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).