4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one

C12H15BrN2O2 — CID 168660569

IUPAC4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2cc(CO)ccc2Br)C1
InChIInChI=1S/C12H15BrN2O2/c13-10-2-1-8(7-16)3-11(10)15-6-9(5-14)4-12(15)17/h1-3,9,16H,4-7,14H2
InChIKeyDZXNMOGDQXWGAH-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.25
Rot. Bonds3

About 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one

4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one (PubChem CID 168660569) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one
PubChem CID168660569
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2cc(CO)ccc2Br)C1
InChIInChI=1S/C12H15BrN2O2/c13-10-2-1-8(7-16)3-11(10)15-6-9(5-14)4-12(15)17/h1-3,9,16H,4-7,14H2
InChIKeyDZXNMOGDQXWGAH-UHFFFAOYSA-N
XLogP1.25
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660614
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168661123
4-(aminomethyl)-1-[4-chloro-2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660632
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168660752
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
1-(2-amino-4,5-dibromophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663363
1-(2-amino-4-chlorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660818
4-amino-1-(2-bromo-5-hydroxyphenyl)pyrrolidin-2-one
CID 168700541
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
4-(aminomethyl)-1-[2-bromo-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660842

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one (CID 168660569) is 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one is NCC1CC(=O)N(c2cc(CO)ccc2Br)C1.
What is the InChIKey of 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one?
The InChIKey is DZXNMOGDQXWGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-2-1-8(7-16)3-11(10)15-6-9(5-14)4-12(15)17/h1-3,9,16H,4-7,14H2.
What are the key properties of 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one?
4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one has a molecular weight of 299.17 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168660569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).