2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide

C16H15BrClNO — CID 114304970

IUPAC2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)Nc2ccccc2C(C)Cl)c1
InChIInChI=1S/C16H15BrClNO/c1-10-7-8-14(17)13(9-10)16(20)19-15-6-4-3-5-12(15)11(2)18/h3-9,11H,1-2H3,(H,19,20)
InChIKeyVOYSKEQYYHCLSF-UHFFFAOYSA-N
MW352.66 g/mol
LogP5.31
Rot. Bonds3

About 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide

2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide (PubChem CID 114304970) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide
PubChem CID114304970
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)Nc2ccccc2C(C)Cl)c1
InChIInChI=1S/C16H15BrClNO/c1-10-7-8-14(17)13(9-10)16(20)19-15-6-4-3-5-12(15)11(2)18/h3-9,11H,1-2H3,(H,19,20)
InChIKeyVOYSKEQYYHCLSF-UHFFFAOYSA-N
XLogP5.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.66
LogP ≤ 55.31
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

2-bromo-N-[2-(chloromethyl)phenyl]-5-methylbenzamide
CID 114298590
2-bromo-N-[1-(2-bromophenyl)ethyl]-5-methylbenzamide
CID 81110213
2-bromo-N-(2-bromo-5-chlorophenyl)-5-methylbenzamide
CID 81270262
2-bromo-N-(3-fluoro-2-methylphenyl)-5-methylbenzamide
CID 81002497
2-hydrazinyl-5-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 62510956
3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
CID 107956691
5-chloro-N-[2-(1-chloroethyl)phenyl]-2-hydroxybenzamide
CID 114304723
2-bromo-N-(2-chloropropyl)-5-methylbenzamide
CID 114296737
2-bromo-N-(4-chloro-2-fluorophenyl)-5-methylbenzamide
CID 80948575
N-(2-amino-4-chlorophenyl)-2-bromo-5-methylbenzamide
CID 81109928
3-[(2-bromo-5-methylbenzoyl)amino]pyridine-2-carboxylic acid
CID 104739652
2-bromo-N-(1H-indazol-7-yl)-5-methylbenzamide
CID 80979787

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide (CID 114304970) is 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)Nc2ccccc2C(C)Cl)c1.
What is the InChIKey of 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide?
The InChIKey is VOYSKEQYYHCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-10-7-8-14(17)13(9-10)16(20)19-15-6-4-3-5-12(15)11(2)18/h3-9,11H,1-2H3,(H,19,20).
What are the key properties of 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide?
2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide has a molecular weight of 352.66 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1-chloroethyl)phenyl]-5-methylbenzamide is sourced from PubChem (CID 114304970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).