2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide

C14H18BrNO2 — CID 114105894

IUPAC2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2CCOC2C)c(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-9-3-4-12(13(15)7-9)14(17)16-8-11-5-6-18-10(11)2/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyPJBNNPIJNQRRRB-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.91
Rot. Bonds3

About 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide

2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide (PubChem CID 114105894) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide
PubChem CID114105894
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2CCOC2C)c(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-9-3-4-12(13(15)7-9)14(17)16-8-11-5-6-18-10(11)2/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyPJBNNPIJNQRRRB-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The IUPAC name of 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide (CID 114105894) is 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide is Cc1ccc(C(=O)NCC2CCOC2C)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The InChIKey is PJBNNPIJNQRRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-3-4-12(13(15)7-9)14(17)16-8-11-5-6-18-10(11)2/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide?
2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]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 2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 114105894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).