2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide

C18H20BrNO — CID 107982420

IUPAC2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide
SMILESCCC(C)c1ccc(NC(=O)c2cccc(C)c2Br)cc1
InChIInChI=1S/C18H20BrNO/c1-4-12(2)14-8-10-15(11-9-14)20-18(21)16-7-5-6-13(3)17(16)19/h5-12H,4H2,1-3H3,(H,20,21)
InChIKeyNYXOFRZRBRJXLD-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.52
Rot. Bonds4

About 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide

2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide (PubChem CID 107982420) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide
PubChem CID107982420
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide
SMILESCCC(C)c1ccc(NC(=O)c2cccc(C)c2Br)cc1
InChIInChI=1S/C18H20BrNO/c1-4-12(2)14-8-10-15(11-9-14)20-18(21)16-7-5-6-13(3)17(16)19/h5-12H,4H2,1-3H3,(H,20,21)
InChIKeyNYXOFRZRBRJXLD-UHFFFAOYSA-N
XLogP5.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-(4-butan-2-ylphenyl)-2,4-dimethylbenzamide
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N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
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2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide
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2-bromo-3-methyl-N-pyridin-4-ylbenzamide
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N-(4-butan-2-ylphenyl)-2-ethoxybenzamide
CID 2852282
4-bromo-N-(4-butan-2-ylphenyl)benzamide
CID 2842671
3-amino-N-(4-butan-2-ylphenyl)benzamide
CID 20667037
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
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5-bromo-N-(4-butan-2-ylphenyl)furan-2-carboxamide
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CID 9393889

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide (CID 107982420) is 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide is CCC(C)c1ccc(NC(=O)c2cccc(C)c2Br)cc1.
What is the InChIKey of 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide?
The InChIKey is NYXOFRZRBRJXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-4-12(2)14-8-10-15(11-9-14)20-18(21)16-7-5-6-13(3)17(16)19/h5-12H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide?
2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide has a molecular weight of 346.27 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide is sourced from PubChem (CID 107982420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).