4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one

C14H18ClNO — CID 168507981

IUPAC4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
SMILESCc1ccc(CCN2CC(CCl)CC2=O)cc1
InChIInChI=1S/C14H18ClNO/c1-11-2-4-12(5-3-11)6-7-16-10-13(9-15)8-14(16)17/h2-5,13H,6-10H2,1H3
InChIKeyKLDPAVIHYYJFTC-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.62
Rot. Bonds4

About 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one (PubChem CID 168507981) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
PubChem CID168507981
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
SMILESCc1ccc(CCN2CC(CCl)CC2=O)cc1
InChIInChI=1S/C14H18ClNO/c1-11-2-4-12(5-3-11)6-7-16-10-13(9-15)8-14(16)17/h2-5,13H,6-10H2,1H3
InChIKeyKLDPAVIHYYJFTC-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681654
4-(chloromethyl)-1-[2-(furan-3-yl)ethyl]pyrrolidin-2-one
CID 168508347
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882
4-(chloromethyl)-1-(2-quinolin-6-ylethyl)pyrrolidin-2-one
CID 168508323
4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508277
4-(chloromethyl)-1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508293
4-(azidomethyl)-1-[2-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168656177
4-(chloromethyl)-1-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 168507131
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
[1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673680
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one (CID 168507981) is 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one is Cc1ccc(CCN2CC(CCl)CC2=O)cc1.
What is the InChIKey of 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is KLDPAVIHYYJFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11-2-4-12(5-3-11)6-7-16-10-13(9-15)8-14(16)17/h2-5,13H,6-10H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 251.76 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168507981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).