1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide

C13H16BrN3O — CID 174261434

IUPAC1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
SMILESC[n+]1ccn(CC(=O)c2ccc(CN)cc2)c1.[Br-]
InChIInChI=1S/C13H16N3O.BrH/c1-15-6-7-16(10-15)9-13(17)12-4-2-11(8-14)3-5-12;/h2-7,10H,8-9,14H2,1H3;1H/q+1;/p-1
InChIKeyQFAMZWWLHCSFMN-UHFFFAOYSA-M
MW310.20 g/mol
LogP-2.34
Rot. Bonds4

About 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide

1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide (PubChem CID 174261434) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
PubChem CID174261434
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
SMILESC[n+]1ccn(CC(=O)c2ccc(CN)cc2)c1.[Br-]
InChIInChI=1S/C13H16N3O.BrH/c1-15-6-7-16(10-15)9-13(17)12-4-2-11(8-14)3-5-12;/h2-7,10H,8-9,14H2,1H3;1H/q+1;/p-1
InChIKeyQFAMZWWLHCSFMN-UHFFFAOYSA-M
XLogP-2.34
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155817951
2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone
CID 54283838
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
CID 162516178
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87585051
N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride
CID 18552056

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide (CID 174261434) is 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide is C[n+]1ccn(CC(=O)c2ccc(CN)cc2)c1.[Br-].
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The InChIKey is QFAMZWWLHCSFMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N3O.BrH/c1-15-6-7-16(10-15)9-13(17)12-4-2-11(8-14)3-5-12;/h2-7,10H,8-9,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide has a molecular weight of 310.20 g/mol, XLogP of -2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide is sourced from PubChem (CID 174261434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).