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

C14H18BrNO2 — CID 79466570

IUPAC3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCCOC2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-12(7-13(10)15)14(17)16-8-11-3-2-6-18-9-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,17)
InChIKeyBDDFWAXWCBXQNE-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.91
Rot. Bonds3

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

3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide (PubChem CID 79466570) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
PubChem CID79466570
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCCOC2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-12(7-13(10)15)14(17)16-8-11-3-2-6-18-9-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,17)
InChIKeyBDDFWAXWCBXQNE-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-4-ylmethyl)benzamide
CID 79462678
3-hydroxy-4-methoxy-N-(oxan-3-ylmethyl)benzamide
CID 79672650
2-bromo-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113338886
4-(ethylamino)-N-(oxan-3-ylmethyl)benzamide
CID 62175319
5-bromo-N-(oxan-3-ylmethyl)thiophene-3-carboxamide
CID 61019351
N-[[(3R)-oxan-3-yl]methyl]-3-(propan-2-ylamino)benzamide
CID 99806943
4-hydrazinyl-N-(oxan-3-ylmethyl)benzamide
CID 62247297
4-fluoro-N-(oxan-3-ylmethyl)-3-sulfamoylbenzamide
CID 61217199
3-methyl-N-(oxolan-3-ylmethyl)-4-(propylamino)benzamide
CID 63211762
3-methyl-N-(2-methylpropyl)-4-(oxan-3-ylmethylamino)benzamide
CID 132970891
4-[ethyl(methyl)amino]-N-(oxan-3-ylmethyl)benzamide
CID 47447689
2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
CID 47298877

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide (CID 79466570) is 3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide is Cc1ccc(C(=O)NCC2CCCOC2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide?
The InChIKey is BDDFWAXWCBXQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-4-5-12(7-13(10)15)14(17)16-8-11-3-2-6-18-9-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide?
3-bromo-4-methyl-N-(oxan-3-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-3-ylmethyl)benzamide is sourced from PubChem (CID 79466570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).