3-bromo-4-methyl-N-(1-phenylbutyl)benzamide

C18H20BrNO — CID 81457666

IUPAC3-bromo-4-methyl-N-(1-phenylbutyl)benzamide
SMILESCCCC(NC(=O)c1ccc(C)c(Br)c1)c1ccccc1
InChIInChI=1S/C18H20BrNO/c1-3-7-17(14-8-5-4-6-9-14)20-18(21)15-11-10-13(2)16(19)12-15/h4-6,8-12,17H,3,7H2,1-2H3,(H,20,21)
InChIKeyAUEJUDJOWNMSDX-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.03
Rot. Bonds5

About 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide

3-bromo-4-methyl-N-(1-phenylbutyl)benzamide (PubChem CID 81457666) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(1-phenylbutyl)benzamide
PubChem CID81457666
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name3-bromo-4-methyl-N-(1-phenylbutyl)benzamide
SMILESCCCC(NC(=O)c1ccc(C)c(Br)c1)c1ccccc1
InChIInChI=1S/C18H20BrNO/c1-3-7-17(14-8-5-4-6-9-14)20-18(21)15-11-10-13(2)16(19)12-15/h4-6,8-12,17H,3,7H2,1-2H3,(H,20,21)
InChIKeyAUEJUDJOWNMSDX-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
CID 114300172
4-bromo-3-fluoro-N-(1-phenylbutyl)benzamide
CID 63524586
3-bromo-N-(1-phenylbutyl)benzamide
CID 60654945
3-bromo-4-methyl-N-(1-phenylbutyl)aniline
CID 63463611
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
3-amino-4-methyl-N-(1-phenylpropyl)benzamide
CID 62304004
2-bromo-4-chloro-N-(1-phenylbutyl)benzamide
CID 107988137
2-bromo-5-fluoro-N-(1-phenylbutyl)benzamide
CID 60667425
3,4-dimethyl-N-(3-methyl-1-phenylbutyl)benzamide
CID 133160183
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728788

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide (CID 81457666) is 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide is CCCC(NC(=O)c1ccc(C)c(Br)c1)c1ccccc1.
What is the InChIKey of 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide?
The InChIKey is AUEJUDJOWNMSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-3-7-17(14-8-5-4-6-9-14)20-18(21)15-11-10-13(2)16(19)12-15/h4-6,8-12,17H,3,7H2,1-2H3,(H,20,21).
What are the key properties of 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide?
3-bromo-4-methyl-N-(1-phenylbutyl)benzamide has a molecular weight of 346.27 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(1-phenylbutyl)benzamide is sourced from PubChem (CID 81457666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).