[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C15H20ClNO — CID 102787415

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCC(C)C2CCl)c1
InChIInChI=1S/C15H20ClNO/c1-10-4-5-11(2)13(8-10)15(18)17-7-6-12(3)14(17)9-16/h4-5,8,12,14H,6-7,9H2,1-3H3
InChIKeyHJLRRVOEBARXQL-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.39
Rot. Bonds2

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 102787415) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID102787415
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCC(C)C2CCl)c1
InChIInChI=1S/C15H20ClNO/c1-10-4-5-11(2)13(8-10)15(18)17-7-6-12(3)14(17)9-16/h4-5,8,12,14H,6-7,9H2,1-3H3
InChIKeyHJLRRVOEBARXQL-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.39
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]-(5-fluoro-2-methylphenyl)methanone
CID 102786719
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299
(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738277
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 102783538
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 102789296
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102787401
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 102787304
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(propylamino)phenyl]methanone
CID 102789263
[2-(ethylamino)-5-methylphenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102789262
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787030

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 102787415) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)N2CCC(C)C2CCl)c1.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is HJLRRVOEBARXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-10-4-5-11(2)13(8-10)15(18)17-7-6-12(3)14(17)9-16/h4-5,8,12,14H,6-7,9H2,1-3H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 265.78 g/mol, XLogP of 3.39, 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]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 102787415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).