3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide

C14H18BrNO2 — CID 79462678

IUPAC3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCOCC2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-2-3-12(8-13(10)15)14(17)16-9-11-4-6-18-7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H,16,17)
InChIKeyVGMZJBXHRZOUIB-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.91
Rot. Bonds3

About 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide

3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide (PubChem CID 79462678) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide
PubChem CID79462678
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCOCC2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-2-3-12(8-13(10)15)14(17)16-9-11-4-6-18-7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H,16,17)
InChIKeyVGMZJBXHRZOUIB-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
CID 79466570
4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide
CID 80998003
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
4-hydrazinyl-3-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63706454
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364
4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386
4-amino-N-(oxan-4-ylmethyl)benzamide
CID 63727258
3-bromo-4-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 81472136
[4-(oxan-4-ylmethylcarbamoyl)phenyl]carbamic acid
CID 90422434
N-(cyclohexylmethyl)-3,4-dimethylbenzamide
CID 55349047
3-bromo-4-methyl-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 115670843
3-methyl-N-(oxolan-3-ylmethyl)-4-(propylamino)benzamide
CID 63211762

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide (CID 79462678) is 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide is Cc1ccc(C(=O)NCC2CCOCC2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is VGMZJBXHRZOUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-2-3-12(8-13(10)15)14(17)16-9-11-4-6-18-7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide?
3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 312.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 79462678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).