[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone

C15H20ClNO3 — CID 102787304

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)C2CCl)c(OC)c1
InChIInChI=1S/C15H20ClNO3/c1-10-6-7-17(13(10)9-16)15(18)12-5-4-11(19-2)8-14(12)20-3/h4-5,8,10,13H,6-7,9H2,1-3H3
InChIKeyPGUZVWXWESOVBH-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.79
Rot. Bonds4

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 102787304) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID102787304
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)C2CCl)c(OC)c1
InChIInChI=1S/C15H20ClNO3/c1-10-6-7-17(13(10)9-16)15(18)12-5-4-11(19-2)8-14(12)20-3/h4-5,8,10,13H,6-7,9H2,1-3H3
InChIKeyPGUZVWXWESOVBH-UHFFFAOYSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102885409
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 155873161
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299
(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784997
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 102787927
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
(2,4-dimethoxyphenyl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 125130310
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 102787304) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(C)C2CCl)c(OC)c1.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is PGUZVWXWESOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-6-7-17(13(10)9-16)15(18)12-5-4-11(19-2)8-14(12)20-3/h4-5,8,10,13H,6-7,9H2,1-3H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 297.78 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 102787304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).