N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide

C17H18ClNO — CID 114299174

IUPACN-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(CCCl)cc2)c1C
InChIInChI=1S/C17H18ClNO/c1-12-4-3-5-16(13(12)2)17(20)19-15-8-6-14(7-9-15)10-11-18/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyGYVMYTFDJBPFPS-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.34
Rot. Bonds4

About N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide

N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide (PubChem CID 114299174) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide
PubChem CID114299174
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC NameN-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(CCCl)cc2)c1C
InChIInChI=1S/C17H18ClNO/c1-12-4-3-5-16(13(12)2)17(20)19-15-8-6-14(7-9-15)10-11-18/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyGYVMYTFDJBPFPS-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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-(2-hydroxyethyl)phenyl]-2,3-dimethylbenzamide
CID 61222500
2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide
CID 107983954
2-hydroxy-N-[4-(2-hydroxyethyl)phenyl]-3-methylbenzamide
CID 61223601
N-(3,4-dimethylphenyl)-2,3-dimethylbenzamide
CID 26593883
2,3-dimethyl-N-pyridin-4-ylbenzamide
CID 27700072
N-[4-(2-aminoethyl)phenyl]-2-methylbenzamide
CID 28754496
N-(4-cyanophenyl)-2,3-dimethylbenzamide
CID 24705905
2,3-dimethyl-N-(4-sulfamoylphenyl)benzamide
CID 2814172
N-[4-(2-chloroethyl)phenyl]-2-methoxypyridine-3-carboxamide
CID 114299271
N-[4-(3-aminopropyl)phenyl]-2-methylbenzamide
CID 28754642
N-[4-(2-chloroethyl)phenyl]-2-methoxy-5-methylbenzamide
CID 114299336
2-fluoro-N-[4-(hydroxymethyl)phenyl]-3-methylbenzamide
CID 81477426

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide (CID 114299174) is N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2ccc(CCCl)cc2)c1C.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide?
The InChIKey is GYVMYTFDJBPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-12-4-3-5-16(13(12)2)17(20)19-15-8-6-14(7-9-15)10-11-18/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide?
N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide has a molecular weight of 287.79 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 114299174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).