4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one

C15H21ClN2O2 — CID 168507124

IUPAC4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one
SMILESCCN(CCO)c1ccc(N2CC(CCl)CC2=O)cc1
InChIInChI=1S/C15H21ClN2O2/c1-2-17(7-8-19)13-3-5-14(6-4-13)18-11-12(10-16)9-15(18)20/h3-6,12,19H,2,7-11H2,1H3
InChIKeyYDMPWUTXLSLGGV-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.10
Rot. Bonds6

About 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one

4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one (PubChem CID 168507124) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one
PubChem CID168507124
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one
SMILESCCN(CCO)c1ccc(N2CC(CCl)CC2=O)cc1
InChIInChI=1S/C15H21ClN2O2/c1-2-17(7-8-19)13-3-5-14(6-4-13)18-11-12(10-16)9-15(18)20/h3-6,12,19H,2,7-11H2,1H3
InChIKeyYDMPWUTXLSLGGV-UHFFFAOYSA-N
XLogP2.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one
CID 168659279
1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708205
N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 168507034
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
N-[4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 168662022
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(chloromethyl)-1-(4-phenyldiazenylphenyl)pyrrolidin-2-one
CID 168508906
4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168508919
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
1-(4-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108787236
4-(chloromethyl)-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 168508834

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one (CID 168507124) is 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one is CCN(CCO)c1ccc(N2CC(CCl)CC2=O)cc1.
What is the InChIKey of 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one?
The InChIKey is YDMPWUTXLSLGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-2-17(7-8-19)13-3-5-14(6-4-13)18-11-12(10-16)9-15(18)20/h3-6,12,19H,2,7-11H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one has a molecular weight of 296.80 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168507124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).