[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone

C14H17Cl2NO — CID 107100299

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC(C)C1CCl
InChIInChI=1S/C14H17Cl2NO/c1-9-6-7-17(13(9)8-15)14(18)11-4-3-5-12(16)10(11)2/h3-5,9,13H,6-8H2,1-2H3
InChIKeyHFYHVBSNUJUJAC-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.74
Rot. Bonds2

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone (PubChem CID 107100299) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
PubChem CID107100299
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC(C)C1CCl
InChIInChI=1S/C14H17Cl2NO/c1-9-6-7-17(13(9)8-15)14(18)11-4-3-5-12(16)10(11)2/h3-5,9,13H,6-8H2,1-2H3
InChIKeyHFYHVBSNUJUJAC-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.74
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

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102786719
(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107100020
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 102787065
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 102786621
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 102787656
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 102787304
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 102787075
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 102786618

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone (CID 107100299) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone is Cc1c(Cl)cccc1C(=O)N1CCC(C)C1CCl.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone?
The InChIKey is HFYHVBSNUJUJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-9-6-7-17(13(9)8-15)14(18)11-4-3-5-12(16)10(11)2/h3-5,9,13H,6-8H2,1-2H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone has a molecular weight of 286.20 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone is sourced from PubChem (CID 107100299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).