4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one

C16H21ClN2O — CID 168509230

IUPAC4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccccc1CN1CCCC1
InChIInChI=1S/C16H21ClN2O/c17-10-13-9-16(20)19(11-13)15-6-2-1-5-14(15)12-18-7-3-4-8-18/h1-2,5-6,13H,3-4,7-12H2
InChIKeySLFMUDIFADEBAV-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.87
Rot. Bonds4

About 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 168509230) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
PubChem CID168509230
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccccc1CN1CCCC1
InChIInChI=1S/C16H21ClN2O/c17-10-13-9-16(20)19(11-13)15-6-2-1-5-14(15)12-18-7-3-4-8-18/h1-2,5-6,13H,3-4,7-12H2
InChIKeySLFMUDIFADEBAV-UHFFFAOYSA-N
XLogP2.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703708
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712710
4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168502589
1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509240
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719152
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168506995
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168509083
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
1-[2-(2-hydroxyethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663882

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one (CID 168509230) is 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccccc1CN1CCCC1.
What is the InChIKey of 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The InChIKey is SLFMUDIFADEBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-10-13-9-16(20)19(11-13)15-6-2-1-5-14(15)12-18-7-3-4-8-18/h1-2,5-6,13H,3-4,7-12H2.
What are the key properties of 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 292.81 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168509230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).