2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone

C14H18ClNO — CID 55047866

IUPAC2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C(Cl)C(=O)N2CCCC2)cc1C
InChIInChI=1S/C14H18ClNO/c1-10-5-6-12(9-11(10)2)13(15)14(17)16-7-3-4-8-16/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyJVEMMDDHZUVGBB-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.21
Rot. Bonds2

About 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone

2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 55047866) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
PubChem CID55047866
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C(Cl)C(=O)N2CCCC2)cc1C
InChIInChI=1S/C14H18ClNO/c1-10-5-6-12(9-11(10)2)13(15)14(17)16-7-3-4-8-16/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyJVEMMDDHZUVGBB-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.21
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-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 62226493
2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013
2-chloro-2-(3-chloro-4-methylphenyl)-1-morpholin-4-ylethanone
CID 106818467
1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
CID 62224830
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate
CID 62224922
2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 62496445
1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone
CID 55047727
2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 62224994

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone (CID 55047866) is 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone is Cc1ccc(C(Cl)C(=O)N2CCCC2)cc1C.
What is the InChIKey of 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is JVEMMDDHZUVGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10-5-6-12(9-11(10)2)13(15)14(17)16-7-3-4-8-16/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone?
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 251.76 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 55047866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).