3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide

C16H15Br2NO2 — CID 114308336

IUPAC3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(Br)c2ccccc2)cc1Br
InChIInChI=1S/C16H15Br2NO2/c1-21-15-8-7-12(9-13(15)17)16(20)19-10-14(18)11-5-3-2-4-6-11/h2-9,14H,10H2,1H3,(H,19,20)
InChIKeyXMZFNZPXYSUCBF-UHFFFAOYSA-N
MW413.11 g/mol
LogP4.32
Rot. Bonds5

About 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide

3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide (PubChem CID 114308336) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide
PubChem CID114308336
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC Name3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(Br)c2ccccc2)cc1Br
InChIInChI=1S/C16H15Br2NO2/c1-21-15-8-7-12(9-13(15)17)16(20)19-10-14(18)11-5-3-2-4-6-11/h2-9,14H,10H2,1H3,(H,19,20)
InChIKeyXMZFNZPXYSUCBF-UHFFFAOYSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2R)-2-hydroxypropyl]-4-methoxybenzamide
CID 83031955
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178
3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide
CID 115759468
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzamide
CID 78965757
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
CID 55209192
3-ethoxy-4-methoxy-N-(3-methyl-2-phenylbutyl)benzamide
CID 46433040
3-methoxy-4-methyl-N-(3-methyl-2-phenylbutyl)benzamide
CID 46441342
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-4-methoxybenzamide
CID 62952153
3-amino-N-(2-hydroxy-2-phenylethyl)-4-methoxybenzamide
CID 43498531
N-[2-(dimethylamino)-2-phenylethyl]-4-ethoxy-3-methoxybenzamide
CID 51166343

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide (CID 114308336) is 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide is COc1ccc(C(=O)NCC(Br)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide?
The InChIKey is XMZFNZPXYSUCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c1-21-15-8-7-12(9-13(15)17)16(20)19-10-14(18)11-5-3-2-4-6-11/h2-9,14H,10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide?
3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide has a molecular weight of 413.11 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide is sourced from PubChem (CID 114308336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).