N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide

C17H18BrNO2 — CID 718175

IUPACN-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide
SMILESCc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Br
InChIInChI=1S/C17H18BrNO2/c1-13-10-15(8-9-16(13)18)21-12-17(20)19(2)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyRDPPTEVNUAEGLQ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.79
Rot. Bonds5

About N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide

N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide (PubChem CID 718175) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide
PubChem CID718175
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC NameN-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide
SMILESCc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Br
InChIInChI=1S/C17H18BrNO2/c1-13-10-15(8-9-16(13)18)21-12-17(20)19(2)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyRDPPTEVNUAEGLQ-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide (CID 718175) is N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide is Cc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Br.
What is the InChIKey of N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide?
The InChIKey is RDPPTEVNUAEGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-13-10-15(8-9-16(13)18)21-12-17(20)19(2)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3.
What are the key properties of N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide?
N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide has a molecular weight of 348.24 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide is sourced from PubChem (CID 718175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).