3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one

C14H20N2O2 — CID 113386904

IUPAC3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one
SMILESCc1cc([C@H](C)N)ccc1OC1CCN(C)C1=O
InChIInChI=1S/C14H20N2O2/c1-9-8-11(10(2)15)4-5-12(9)18-13-6-7-16(3)14(13)17/h4-5,8,10,13H,6-7,15H2,1-3H3/t10-,13?/m0/s1
InChIKeyRNIAIRBVDCUXGI-NKUHCKNESA-N
MW248.33 g/mol
LogP1.62
Rot. Bonds3

About 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one

3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one (PubChem CID 113386904) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one
PubChem CID113386904
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one
SMILESCc1cc([C@H](C)N)ccc1OC1CCN(C)C1=O
InChIInChI=1S/C14H20N2O2/c1-9-8-11(10(2)15)4-5-12(9)18-13-6-7-16(3)14(13)17/h4-5,8,10,13H,6-7,15H2,1-3H3/t10-,13?/m0/s1
InChIKeyRNIAIRBVDCUXGI-NKUHCKNESA-N
XLogP1.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one (CID 113386904) is 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one is Cc1cc([C@H](C)N)ccc1OC1CCN(C)C1=O.
What is the InChIKey of 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one?
The InChIKey is RNIAIRBVDCUXGI-NKUHCKNESA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-8-11(10(2)15)4-5-12(9)18-13-6-7-16(3)14(13)17/h4-5,8,10,13H,6-7,15H2,1-3H3/t10-,13?/m0/s1.
What are the key properties of 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one?
3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one has a molecular weight of 248.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-aminoethyl]-2-methylphenoxy]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 113386904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).