4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide

C13H14BrN3O — CID 102851668

IUPAC4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H14BrN3O/c1-17-7-6-15-12(17)9-16-13(18)11-4-2-10(8-14)3-5-11/h2-7H,8-9H2,1H3,(H,16,18)
InChIKeyOODTZVOLKBQZBC-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.24
Rot. Bonds4

About 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide

4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 102851668) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID102851668
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H14BrN3O/c1-17-7-6-15-12(17)9-16-13(18)11-4-2-10(8-14)3-5-11/h2-7H,8-9H2,1H3,(H,16,18)
InChIKeyOODTZVOLKBQZBC-UHFFFAOYSA-N
XLogP2.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]quinoxaline-6-carboxamide
CID 110440656
3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76994692
3-bromo-4-chloro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113329947
N-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 110446701
4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63295986
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
5-bromo-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 63236222
N-[(1-methylimidazol-2-yl)methyl]-1H-indazole-5-carboxamide
CID 110468627
2-(4-cyanophenyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 63235692
4-amino-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 81242142
5-iodo-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 78950124
3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168275

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 102851668) is 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide is Cn1ccnc1CNC(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is OODTZVOLKBQZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-17-7-6-15-12(17)9-16-13(18)11-4-2-10(8-14)3-5-11/h2-7H,8-9H2,1H3,(H,16,18).
What are the key properties of 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide?
4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 308.18 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 102851668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).