1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one

C12H15ClN2O2 — CID 168509338

IUPAC1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1cc(CO)cc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C12H15ClN2O2/c13-5-9-3-12(17)15(6-9)11-2-8(7-16)1-10(14)4-11/h1-2,4,9,16H,3,5-7,14H2
InChIKeyYWFHQNJYXFQBLN-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.35
Rot. Bonds3

About 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one

1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509338) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509338
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1cc(CO)cc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C12H15ClN2O2/c13-5-9-3-12(17)15(6-9)11-2-8(7-16)1-10(14)4-11/h1-2,4,9,16H,3,5-7,14H2
InChIKeyYWFHQNJYXFQBLN-UHFFFAOYSA-N
XLogP1.35
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683014
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168661123
1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698266
S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707095
1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
CID 168689664
1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168710420
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719258
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one (CID 168509338) is 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one is Nc1cc(CO)cc(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is YWFHQNJYXFQBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-5-9-3-12(17)15(6-9)11-2-8(7-16)1-10(14)4-11/h1-2,4,9,16H,3,5-7,14H2.
What are the key properties of 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one?
1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 254.72 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).