1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C16H22ClNO2 — CID 102786869

IUPAC1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(C)C2CCl)cc1
InChIInChI=1S/C16H22ClNO2/c1-12-9-10-18(15(12)11-17)16(19)8-5-13-3-6-14(20-2)7-4-13/h3-4,6-7,12,15H,5,8-11H2,1-2H3
InChIKeyWSVJKAXONASSAF-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 102786869) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID102786869
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(C)C2CCl)cc1
InChIInChI=1S/C16H22ClNO2/c1-12-9-10-18(15(12)11-17)16(19)8-5-13-3-6-14(20-2)7-4-13/h3-4,6-7,12,15H,5,8-11H2,1-2H3
InChIKeyWSVJKAXONASSAF-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.10
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

1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102787961
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 102786618
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 102783606
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 102787304
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 102737950
1,3-bis[3-(4-methoxyphenyl)propanoyl]imidazolidin-2-one
CID 102045392
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one
CID 102787238
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 102786869) is 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC(C)C2CCl)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is WSVJKAXONASSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12-9-10-18(15(12)11-17)16(19)8-5-13-3-6-14(20-2)7-4-13/h3-4,6-7,12,15H,5,8-11H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 295.81 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 102786869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).