1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one

C8H15ClN2O — CID 168508223

IUPAC1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNCCCN1CC(CCl)CC1=O
InChIInChI=1S/C8H15ClN2O/c9-5-7-4-8(12)11(6-7)3-1-2-10/h7H,1-6,10H2
InChIKeyOEDYRODTDAGHEQ-UHFFFAOYSA-N
MW190.67 g/mol
LogP0.42
Rot. Bonds4

About 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one

1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168508223) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168508223
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNCCCN1CC(CCl)CC1=O
InChIInChI=1S/C8H15ClN2O/c9-5-7-4-8(12)11(6-7)3-1-2-10/h7H,1-6,10H2
InChIKeyOEDYRODTDAGHEQ-UHFFFAOYSA-N
XLogP0.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
CID 168508201
4-(chloromethyl)-1-[3-(2-methoxyethoxy)propyl]pyrrolidin-2-one
CID 168507422
4-amino-1-(7-aminoheptyl)pyrrolidin-2-one
CID 168700119
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218
4-(chloromethyl)-1-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 168507131
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-(chloromethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168508177
4-(chloromethyl)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 168508268

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168508223) is 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one is NCCCN1CC(CCl)CC1=O.
What is the InChIKey of 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is OEDYRODTDAGHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O/c9-5-7-4-8(12)11(6-7)3-1-2-10/h7H,1-6,10H2.
What are the key properties of 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 190.67 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).