1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one

C14H18ClNO — CID 82050177

IUPAC1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(Cl)c(C(=O)CCN2CCCC2)c1
InChIInChI=1S/C14H18ClNO/c1-11-4-5-13(15)12(10-11)14(17)6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyFHYJBKFINOPAQK-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.32
Rot. Bonds4

About 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one

1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 82050177) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
PubChem CID82050177
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(Cl)c(C(=O)CCN2CCCC2)c1
InChIInChI=1S/C14H18ClNO/c1-11-4-5-13(15)12(10-11)14(17)6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyFHYJBKFINOPAQK-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54134495
1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052110
1-(2-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one
CID 58514896
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
1-[3-(2,5-dichlorophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 82073050
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82050124
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
1-[3-(2,4-dimethylphenyl)-3-oxopropyl]piperidin-4-one
CID 82484142
3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one
CID 82136479
2-amino-1-(2-chloro-5-methylphenyl)ethanone
CID 83696787
1-(5-chloro-2-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82051123

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one (CID 82050177) is 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one is Cc1ccc(Cl)c(C(=O)CCN2CCCC2)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FHYJBKFINOPAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11-4-5-13(15)12(10-11)14(17)6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one?
1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 251.76 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 82050177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).