1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one

C16H22ClNO — CID 14071351

IUPAC1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
SMILESCc1c(Cl)ccc(C(=O)C(C)CN2CCCC2)c1C
InChIInChI=1S/C16H22ClNO/c1-11(10-18-8-4-5-9-18)16(19)14-6-7-15(17)13(3)12(14)2/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyIEJYUSWTPAKFLX-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.87
Rot. Bonds4

About 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one

1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 14071351) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
PubChem CID14071351
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
SMILESCc1c(Cl)ccc(C(=O)C(C)CN2CCCC2)c1C
InChIInChI=1S/C16H22ClNO/c1-11(10-18-8-4-5-9-18)16(19)14-6-7-15(17)13(3)12(14)2/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyIEJYUSWTPAKFLX-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 10037066
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
1-(4-ethoxy-2,3-dimethylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82266429
1-(2-ethenylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 10466963
1-(2,3-dimethyl-4-propoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82266405
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952367
1-(6-chloro-3-pyridinyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 10825696
1-(6-chloronaphthalen-2-yl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952373
1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one
CID 107101742
(2R)-1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 76963739
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 56960042
1-(4-fluoro-3-methylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 82122225

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one (CID 14071351) is 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one is Cc1c(Cl)ccc(C(=O)C(C)CN2CCCC2)c1C.
What is the InChIKey of 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is IEJYUSWTPAKFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11(10-18-8-4-5-9-18)16(19)14-6-7-15(17)13(3)12(14)2/h6-7,11H,4-5,8-10H2,1-3H3.
What are the key properties of 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one?
1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 279.81 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 14071351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).