dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate

C15H21NO5 — CID 54445606

IUPACdimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate
SMILESCOC(=O)CC(Cc1ccc(OC)cc1CN)C(=O)OC
InChIInChI=1S/C15H21NO5/c1-19-13-5-4-10(12(7-13)9-16)6-11(15(18)21-3)8-14(17)20-2/h4-5,7,11H,6,8-9,16H2,1-3H3
InChIKeyWRGXNOYTSDSOEX-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.05
Rot. Bonds7

About dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate

dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate (PubChem CID 54445606) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate
PubChem CID54445606
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namedimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate
SMILESCOC(=O)CC(Cc1ccc(OC)cc1CN)C(=O)OC
InChIInChI=1S/C15H21NO5/c1-19-13-5-4-10(12(7-13)9-16)6-11(15(18)21-3)8-14(17)20-2/h4-5,7,11H,6,8-9,16H2,1-3H3
InChIKeyWRGXNOYTSDSOEX-UHFFFAOYSA-N
XLogP1.05
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate
CID 43148171
(2-ethyl-4-methoxyphenyl)methanamine;hydrochloride
CID 146082087
tert-butyl 3-[2-(aminomethyl)-4-methoxyphenyl]propanoate
CID 142193799
dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate
CID 100930042
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
CID 102880094
methyl 2-(5-methoxy-2-methylphenyl)acetate
CID 170997183
methyl 2-[2-(2-aminopropyl)-4-methoxyphenoxy]acetate
CID 54930741
2-(aminomethyl)-5-methoxyphenol;ethane
CID 154662698
2-[2-(2-aminoethyl)-4-methoxyphenyl]acetic acid
CID 168876495
methyl 2-[2-(aminomethyl)-4-hydroxyphenyl]acetate
CID 174377629
methyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171246679

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate?
The IUPAC name of dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate (CID 54445606) is dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate.
What is the SMILES notation for dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate?
The canonical SMILES for dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate is COC(=O)CC(Cc1ccc(OC)cc1CN)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate?
The InChIKey is WRGXNOYTSDSOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-19-13-5-4-10(12(7-13)9-16)6-11(15(18)21-3)8-14(17)20-2/h4-5,7,11H,6,8-9,16H2,1-3H3.
What are the key properties of dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate?
dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate has a molecular weight of 295.34 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(aminomethyl)-4-methoxyphenyl]methyl]butanedioate is sourced from PubChem (CID 54445606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).