3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one

C13H17BrN2O2 — CID 112619765

IUPAC3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one
SMILESCc1cc(Br)cc(CN)c1OC1CCN(C)C1=O
InChIInChI=1S/C13H17BrN2O2/c1-8-5-10(14)6-9(7-15)12(8)18-11-3-4-16(2)13(11)17/h5-6,11H,3-4,7,15H2,1-2H3
InChIKeySLXZRTOZJVNTJH-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.83
Rot. Bonds3

About 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one

3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one (PubChem CID 112619765) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one
PubChem CID112619765
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one
SMILESCc1cc(Br)cc(CN)c1OC1CCN(C)C1=O
InChIInChI=1S/C13H17BrN2O2/c1-8-5-10(14)6-9(7-15)12(8)18-11-3-4-16(2)13(11)17/h5-6,11H,3-4,7,15H2,1-2H3
InChIKeySLXZRTOZJVNTJH-UHFFFAOYSA-N
XLogP1.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one (CID 112619765) is 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one is Cc1cc(Br)cc(CN)c1OC1CCN(C)C1=O.
What is the InChIKey of 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one?
The InChIKey is SLXZRTOZJVNTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8-5-10(14)6-9(7-15)12(8)18-11-3-4-16(2)13(11)17/h5-6,11H,3-4,7,15H2,1-2H3.
What are the key properties of 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one?
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one has a molecular weight of 313.20 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 112619765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).