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

C17H18BrNO — CID 107233714

IUPACN-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(CBr)cc2)c(C)c1
InChIInChI=1S/C17H18BrNO/c1-12-3-8-16(13(2)9-12)17(20)19-11-15-6-4-14(10-18)5-7-15/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyDPZRCKOUEKXCSS-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.13
Rot. Bonds4

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

N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide (PubChem CID 107233714) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
PubChem CID107233714
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(CBr)cc2)c(C)c1
InChIInChI=1S/C17H18BrNO/c1-12-3-8-16(13(2)9-12)17(20)19-11-15-6-4-14(10-18)5-7-15/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyDPZRCKOUEKXCSS-UHFFFAOYSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.13
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

4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 107233720
N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233380
N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide
CID 107233577
N-[(3-fluoro-4-methylphenyl)methyl]-2,4-dimethylbenzamide
CID 34485315
2,4-dimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 38122928
N-[(3-hydroxyphenyl)methyl]-2,4-dimethylbenzamide
CID 47292289
4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-methylbenzamide
CID 103867255
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
N-(5-bromopentyl)-2,4-dimethylbenzamide
CID 107321862
4-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylbenzamide
CID 55826122
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
N-[(4-chlorophenyl)methyl]-2-hydroxy-4-methylbenzamide
CID 25243582

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide (CID 107233714) is N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2ccc(CBr)cc2)c(C)c1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide?
The InChIKey is DPZRCKOUEKXCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-12-3-8-16(13(2)9-12)17(20)19-11-15-6-4-14(10-18)5-7-15/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide?
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide has a molecular weight of 332.24 g/mol, XLogP of 4.13, 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-dimethylbenzamide is sourced from PubChem (CID 107233714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).