N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide

C18H20BrNO — CID 107233577

IUPACN-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCc2ccc(CBr)cc2)c(C)c1
InChIInChI=1S/C18H20BrNO/c1-12-8-13(2)17(14(3)9-12)18(21)20-11-16-6-4-15(10-19)5-7-16/h4-9H,10-11H2,1-3H3,(H,20,21)
InChIKeyLVJMHKSDYGPMEP-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.44
Rot. Bonds4

About N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide

N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide (PubChem CID 107233577) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide
PubChem CID107233577
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCc2ccc(CBr)cc2)c(C)c1
InChIInChI=1S/C18H20BrNO/c1-12-8-13(2)17(14(3)9-12)18(21)20-11-16-6-4-15(10-19)5-7-16/h4-9H,10-11H2,1-3H3,(H,20,21)
InChIKeyLVJMHKSDYGPMEP-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 107233720
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide
CID 107233651
2,4,6-trimethyl-N-[3-[(2,4,6-trimethylbenzoyl)amino]propyl]benzamide
CID 132917401
N-[(4-bromophenyl)methyl]-3,5-dimethylbenzamide
CID 61400488
2,4,6-trimethyl-N-[2-[2-[(2,4,6-trimethylbenzoyl)amino]ethylamino]ethyl]benzamide
CID 91612182
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447
2,6-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 58981626
N-[[4-(bromomethyl)phenyl]methyl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 107233817
N-[[4-(bromomethyl)phenyl]methyl]pyridine-4-carboxamide
CID 107233792
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7472867

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide (CID 107233577) is N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)NCc2ccc(CBr)cc2)c(C)c1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide?
The InChIKey is LVJMHKSDYGPMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-12-8-13(2)17(14(3)9-12)18(21)20-11-16-6-4-15(10-19)5-7-16/h4-9H,10-11H2,1-3H3,(H,20,21).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide?
N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide has a molecular weight of 346.27 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 107233577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).