3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide

C14H18BrNO2 — CID 113461518

IUPAC3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide
SMILESCc1cc(Br)cc(C(=O)NC2CCOC(C)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-9-5-11(8-12(15)6-9)14(17)16-13-3-4-18-10(2)7-13/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyKXBPFIDCSSDBDA-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.05
Rot. Bonds2

About 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide

3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide (PubChem CID 113461518) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide.

Molecular Properties

Compound Name3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide
PubChem CID113461518
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide
SMILESCc1cc(Br)cc(C(=O)NC2CCOC(C)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-9-5-11(8-12(15)6-9)14(17)16-13-3-4-18-10(2)7-13/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyKXBPFIDCSSDBDA-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-N-(2-methyloxan-4-yl)benzamide
CID 103908540
3-bromo-5-methyl-N-[(2R,3R)-2-methyloxolan-3-yl]benzamide
CID 99606496
4-bromo-3-methyl-N-(2-methyloxan-4-yl)benzamide
CID 103888174
2,6-dichloro-N-(2-methyloxan-4-yl)pyridine-4-carboxamide
CID 113346380
4-bromo-3-hydroxy-N-(2-methyloxan-4-yl)benzamide
CID 103890717
N-(4-aminocyclohexyl)-3-bromo-5-methylbenzamide
CID 104850911
4-hydroxy-N-(2-methyloxan-4-yl)benzamide
CID 103889446
4-bromo-2-hydroxy-N-(2-methyloxan-4-yl)benzamide
CID 113346668
3-bromo-N-(4-ethylcyclohexyl)-5-methylbenzamide
CID 113460730
3-bromo-5-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 104852532
3-bromo-2-methyl-N-(2-methyloxan-4-yl)benzamide
CID 113346376
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide?
The IUPAC name of 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide (CID 113461518) is 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide.
What is the SMILES notation for 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide?
The canonical SMILES for 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide is Cc1cc(Br)cc(C(=O)NC2CCOC(C)C2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide?
The InChIKey is KXBPFIDCSSDBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-5-11(8-12(15)6-9)14(17)16-13-3-4-18-10(2)7-13/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide?
3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide has a molecular weight of 312.21 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-(2-methyloxan-4-yl)benzamide is sourced from PubChem (CID 113461518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).