1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one

C14H19BrN2O — CID 117022633

IUPAC1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one
SMILESCNCC1CC(=O)N(c2ccc(Br)c(C)c2)C1C
InChIInChI=1S/C14H19BrN2O/c1-9-6-12(4-5-13(9)15)17-10(2)11(8-16-3)7-14(17)18/h4-6,10-11,16H,7-8H2,1-3H3
InChIKeyZPFGOTRKNUJUFN-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.72
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one

1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one (PubChem CID 117022633) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one
PubChem CID117022633
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one
SMILESCNCC1CC(=O)N(c2ccc(Br)c(C)c2)C1C
InChIInChI=1S/C14H19BrN2O/c1-9-6-12(4-5-13(9)15)17-10(2)11(8-16-3)7-14(17)18/h4-6,10-11,16H,7-8H2,1-3H3
InChIKeyZPFGOTRKNUJUFN-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one (CID 117022633) is 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one is CNCC1CC(=O)N(c2ccc(Br)c(C)c2)C1C.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one?
The InChIKey is ZPFGOTRKNUJUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-9-6-12(4-5-13(9)15)17-10(2)11(8-16-3)7-14(17)18/h4-6,10-11,16H,7-8H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one?
1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one has a molecular weight of 311.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one is sourced from PubChem (CID 117022633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).