1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one

C14H19ClN2O2 — CID 88540611

IUPAC1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one
SMILESCOc1c(CCN)cc(Cl)c(C)c1N1CCCC1=O
InChIInChI=1S/C14H19ClN2O2/c1-9-11(15)8-10(5-6-16)14(19-2)13(9)17-7-3-4-12(17)18/h8H,3-7,16H2,1-2H3
InChIKeyDSSFIRVYCFBVLZ-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.29
Rot. Bonds4

About 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one

1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one (PubChem CID 88540611) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one
PubChem CID88540611
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one
SMILESCOc1c(CCN)cc(Cl)c(C)c1N1CCCC1=O
InChIInChI=1S/C14H19ClN2O2/c1-9-11(15)8-10(5-6-16)14(19-2)13(9)17-7-3-4-12(17)18/h8H,3-7,16H2,1-2H3
InChIKeyDSSFIRVYCFBVLZ-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one (CID 88540611) is 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one is COc1c(CCN)cc(Cl)c(C)c1N1CCCC1=O.
What is the InChIKey of 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one?
The InChIKey is DSSFIRVYCFBVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-9-11(15)8-10(5-6-16)14(19-2)13(9)17-7-3-4-12(17)18/h8H,3-7,16H2,1-2H3.
What are the key properties of 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one?
1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one has a molecular weight of 282.77 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 88540611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).