4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid

C12H15NO5 — CID 22894239

IUPAC4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
SMILESCOc1cc(CN)ccc1OC(=O)CCC(=O)O
InChIInChI=1S/C12H15NO5/c1-17-10-6-8(7-13)2-3-9(10)18-12(16)5-4-11(14)15/h2-3,6H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyKDOYNMCDJBOOCM-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.92
Rot. Bonds6

About 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid

4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid (PubChem CID 22894239) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
PubChem CID22894239
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
SMILESCOc1cc(CN)ccc1OC(=O)CCC(=O)O
InChIInChI=1S/C12H15NO5/c1-17-10-6-8(7-13)2-3-9(10)18-12(16)5-4-11(14)15/h2-3,6H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyKDOYNMCDJBOOCM-UHFFFAOYSA-N
XLogP0.92
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate
CID 67140266
5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid
CID 59499467
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate
CID 174384590
5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine
CID 167496368
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
[3-methoxy-4-(4-methylpentan-2-yloxy)phenyl]methanamine
CID 114284718
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid (CID 22894239) is 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid is COc1cc(CN)ccc1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid?
The InChIKey is KDOYNMCDJBOOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-10-6-8(7-13)2-3-9(10)18-12(16)5-4-11(14)15/h2-3,6H,4-5,7,13H2,1H3,(H,14,15).
What are the key properties of 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid?
4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 22894239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).