methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate

C12H16N2O4 — CID 106486093

IUPACmethyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate
SMILESCNCc1cccc(OCC(=O)NC(=O)OC)c1
InChIInChI=1S/C12H16N2O4/c1-13-7-9-4-3-5-10(6-9)18-8-11(15)14-12(16)17-2/h3-6,13H,7-8H2,1-2H3,(H,14,15,16)
InChIKeyGCQLKKFHYYRXCS-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.67
Rot. Bonds5

About methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate

methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate (PubChem CID 106486093) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate
PubChem CID106486093
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate
SMILESCNCc1cccc(OCC(=O)NC(=O)OC)c1
InChIInChI=1S/C12H16N2O4/c1-13-7-9-4-3-5-10(6-9)18-8-11(15)14-12(16)17-2/h3-6,13H,7-8H2,1-2H3,(H,14,15,16)
InChIKeyGCQLKKFHYYRXCS-UHFFFAOYSA-N
XLogP0.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(methylaminomethyl)phenoxy]-N-(propylcarbamoyl)acetamide
CID 106486086
2-[3-(methylaminomethyl)phenoxy]-N-propylacetamide
CID 43278288
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222
methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
CID 79629983
1-[3-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 22931996
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine
CID 106436789
methyl 2-[3-[2-(methylamino)ethyl]phenoxy]acetate
CID 59419918
methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
N-methyl-2-[3-(propylaminomethyl)phenoxy]acetamide
CID 43278420
2-(3-ethylphenoxy)-N'-methylacetohydrazide
CID 116820670
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
3-[3-(methylaminomethyl)phenoxy]propan-1-ol
CID 57355503

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate?
The IUPAC name of methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate (CID 106486093) is methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate?
The canonical SMILES for methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate is CNCc1cccc(OCC(=O)NC(=O)OC)c1.
What is the InChIKey of methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate?
The InChIKey is GCQLKKFHYYRXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-13-7-9-4-3-5-10(6-9)18-8-11(15)14-12(16)17-2/h3-6,13H,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate?
methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate has a molecular weight of 252.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate is sourced from PubChem (CID 106486093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).