1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one

C12H15ClN2O — CID 168688020

IUPAC1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one
SMILESCc1cc(CN2CC(Cl)CC2=O)ccc1N
InChIInChI=1S/C12H15ClN2O/c1-8-4-9(2-3-11(8)14)6-15-7-10(13)5-12(15)16/h2-4,10H,5-7,14H2,1H3
InChIKeyNJYOIXZGJDCCGS-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.92
Rot. Bonds2

About 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one

1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one (PubChem CID 168688020) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one
PubChem CID168688020
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one
SMILESCc1cc(CN2CC(Cl)CC2=O)ccc1N
InChIInChI=1S/C12H15ClN2O/c1-8-4-9(2-3-11(8)14)6-15-7-10(13)5-12(15)16/h2-4,10H,5-7,14H2,1H3
InChIKeyNJYOIXZGJDCCGS-UHFFFAOYSA-N
XLogP1.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-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

Related Compounds

1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 168688320
4-chloro-1-(1H-indol-5-ylmethyl)pyrrolidin-2-one
CID 168688717
4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
CID 168504374
4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168688729
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 168688256
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687883
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
CID 115557404
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688744
2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline
CID 114547032
N-(2-amino-5-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119421804

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one?
The IUPAC name of 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one (CID 168688020) is 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one is Cc1cc(CN2CC(Cl)CC2=O)ccc1N.
What is the InChIKey of 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one?
The InChIKey is NJYOIXZGJDCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-8-4-9(2-3-11(8)14)6-15-7-10(13)5-12(15)16/h2-4,10H,5-7,14H2,1H3.
What are the key properties of 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one?
1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one has a molecular weight of 238.72 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168688020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).