4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one

C12H15BrN2O2 — CID 82860333

IUPAC4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(Br)cc(N2CC(CN)CC2=O)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-11-4-9(13)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7,14H2,1H3
InChIKeyWLCILLGPYHCYEE-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.77
Rot. Bonds3

About 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one

4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one (PubChem CID 82860333) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one
PubChem CID82860333
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(Br)cc(N2CC(CN)CC2=O)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-11-4-9(13)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7,14H2,1H3
InChIKeyWLCILLGPYHCYEE-UHFFFAOYSA-N
XLogP1.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-bromo-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681236
4-(aminomethyl)-1-(3-bromo-5-methylphenyl)pyrrolidin-2-one
CID 107579655
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
4-(aminomethyl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-one
CID 112514915
4-(aminomethyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-one
CID 168659727
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
4-(aminomethyl)-1-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168659597
N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168659212
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168661123
4-amino-1-(3,5-dibromophenyl)pyrrolidin-2-one
CID 168700989
4-(aminomethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168659646
1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 107579664

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one (CID 82860333) is 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one is COc1cc(Br)cc(N2CC(CN)CC2=O)c1.
What is the InChIKey of 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is WLCILLGPYHCYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-17-11-4-9(13)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7,14H2,1H3.
What are the key properties of 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one?
4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 299.17 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 82860333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).