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

C17H18ClNO — CID 107233380

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(CCl)cc2)c(C)c1
InChIInChI=1S/C17H18ClNO/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)
InChIKeyVKBQMESHLOZMTF-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.97
Rot. Bonds4

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

N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide (PubChem CID 107233380) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide
PubChem CID107233380
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(CCl)cc2)c(C)c1
InChIInChI=1S/C17H18ClNO/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)
InChIKeyVKBQMESHLOZMTF-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.97
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-(chloromethyl)phenyl]methyl]-2-fluoro-4-methylbenzamide
CID 107233356
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
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
N-[[4-(chloromethyl)phenyl]methyl]-5-fluoro-2-methylbenzamide
CID 107233293
4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-methylbenzamide
CID 103867255
N-[[4-(chloromethyl)phenyl]methyl]-2-hydroxy-3-methylbenzamide
CID 107233515
N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide
CID 81430050
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
N-[(4-chlorophenyl)methyl]-2-hydroxy-4-methylbenzamide
CID 25243582
N-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbenzamide
CID 103863411

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide (CID 107233380) is N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2ccc(CCl)cc2)c(C)c1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide?
The InChIKey is VKBQMESHLOZMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/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-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide?
N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide has a molecular weight of 287.79 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 107233380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).