methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate

C18H28N2O3 — CID 120780333

IUPACmethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(CN2CCC(C)(CN)C2)cc1C
InChIInChI=1S/C18H28N2O3/c1-13-7-15(9-20-6-5-18(3,11-19)12-20)8-14(2)17(13)23-10-16(21)22-4/h7-8H,5-6,9-12,19H2,1-4H3
InChIKeyZMQVVLXFVIGIJK-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.03
Rot. Bonds6

About methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate

methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate (PubChem CID 120780333) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate
PubChem CID120780333
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namemethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(CN2CCC(C)(CN)C2)cc1C
InChIInChI=1S/C18H28N2O3/c1-13-7-15(9-20-6-5-18(3,11-19)12-20)8-14(2)17(13)23-10-16(21)22-4/h7-8H,5-6,9-12,19H2,1-4H3
InChIKeyZMQVVLXFVIGIJK-UHFFFAOYSA-N
XLogP2.03
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate (CID 120780333) is methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate is COC(=O)COc1c(C)cc(CN2CCC(C)(CN)C2)cc1C.
What is the InChIKey of methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate?
The InChIKey is ZMQVVLXFVIGIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-7-15(9-20-6-5-18(3,11-19)12-20)8-14(2)17(13)23-10-16(21)22-4/h7-8H,5-6,9-12,19H2,1-4H3.
What are the key properties of methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate?
methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate has a molecular weight of 320.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 120780333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).