N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide

C17H18ClNO — CID 114293190

IUPACN-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)Nc2cccc(CCl)c2)c(C)c1
InChIInChI=1S/C17H18ClNO/c1-11-7-12(2)16(13(3)8-11)17(20)19-15-6-4-5-14(9-15)10-18/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyPCUHEHDXYFZOIK-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.60
Rot. Bonds3

About N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide

N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide (PubChem CID 114293190) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide
PubChem CID114293190
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC NameN-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)Nc2cccc(CCl)c2)c(C)c1
InChIInChI=1S/C17H18ClNO/c1-11-7-12(2)16(13(3)8-11)17(20)19-15-6-4-5-14(9-15)10-18/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyPCUHEHDXYFZOIK-UHFFFAOYSA-N
XLogP4.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.60
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-[3-(chloromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 113270960
4-chloro-N-[3-(chloromethyl)phenyl]-3-methylbenzamide
CID 113397345
N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114293235
4-bromo-N-[3-(chloromethyl)phenyl]-2,6-difluorobenzamide
CID 114293310
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220
N-[3-(chloromethyl)phenyl]-2-(2-methylphenyl)acetamide
CID 113270900
N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114293272
4-bromo-N-[3-(chloromethyl)phenyl]benzamide
CID 113270932
N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 114293248
N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide
CID 114293242
3,4-dichloro-N-[3-(chloromethyl)phenyl]benzamide
CID 114293273

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide (CID 114293190) is N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)Nc2cccc(CCl)c2)c(C)c1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide?
The InChIKey is PCUHEHDXYFZOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-11-7-12(2)16(13(3)8-11)17(20)19-15-6-4-5-14(9-15)10-18/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide?
N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide has a molecular weight of 287.79 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 114293190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).