3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide

C16H15Br2NO — CID 114315561

IUPAC3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccc2C(C)Br)cc1Br
InChIInChI=1S/C16H15Br2NO/c1-10-7-8-12(9-14(10)18)16(20)19-15-6-4-3-5-13(15)11(2)17/h3-9,11H,1-2H3,(H,19,20)
InChIKeyLSNHUOPSIKLXPA-UHFFFAOYSA-N
MW397.11 g/mol
LogP5.47
Rot. Bonds3

About 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide

3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide (PubChem CID 114315561) has the molecular formula C16H15Br2NO and a molecular weight of 397.11 g/mol. Its IUPAC name is 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide
PubChem CID114315561
Molecular FormulaC16H15Br2NO
Molecular Weight397.11 g/mol
Exact Mass394.95
IUPAC Name3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccc2C(C)Br)cc1Br
InChIInChI=1S/C16H15Br2NO/c1-10-7-8-12(9-14(10)18)16(20)19-15-6-4-3-5-13(15)11(2)17/h3-9,11H,1-2H3,(H,19,20)
InChIKeyLSNHUOPSIKLXPA-UHFFFAOYSA-N
XLogP5.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.11
LogP ≤ 55.47
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-[2-(1-bromoethyl)phenyl]benzamide
CID 114315538
3-bromo-4-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 81472688
3-bromo-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 2062628
N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide
CID 114315452
3-bromo-4-methyl-N-(2-sulfamoylphenyl)benzamide
CID 81459721
N-[2-(1-bromoethyl)phenyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 114315591
3-bromo-4-methyl-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935158
3-bromo-N-(2-bromo-3-pyridinyl)-4-methylbenzamide
CID 103819269
3-bromo-N-[2-(methoxymethyl)phenyl]-4-methylbenzamide
CID 79467282
3-bromo-N-[2-(ethylaminomethyl)phenyl]-4-methylbenzamide
CID 81459743
3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
CID 107956691
4-bromo-3-fluoro-N-(2-propan-2-ylphenyl)benzamide
CID 47421830

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide (CID 114315561) is 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccccc2C(C)Br)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide?
The InChIKey is LSNHUOPSIKLXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO/c1-10-7-8-12(9-14(10)18)16(20)19-15-6-4-3-5-13(15)11(2)17/h3-9,11H,1-2H3,(H,19,20).
What are the key properties of 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide?
3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide has a molecular weight of 397.11 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 114315561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).