(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate

C11H14N2O4 — CID 54979087

IUPAC(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate
SMILESNC(=O)CCOC(=O)COc1cccc(N)c1
InChIInChI=1S/C11H14N2O4/c12-8-2-1-3-9(6-8)17-7-11(15)16-5-4-10(13)14/h1-3,6H,4-5,7,12H2,(H2,13,14)
InChIKeyNKKBNOUQWJAUDJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.07
Rot. Bonds6

About (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate

(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate (PubChem CID 54979087) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate
PubChem CID54979087
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate
SMILESNC(=O)CCOC(=O)COc1cccc(N)c1
InChIInChI=1S/C11H14N2O4/c12-8-2-1-3-9(6-8)17-7-11(15)16-5-4-10(13)14/h1-3,6H,4-5,7,12H2,(H2,13,14)
InChIKeyNKKBNOUQWJAUDJ-UHFFFAOYSA-N
XLogP0.07
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-(3-aminophenoxy)acetate
CID 61320594
[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate
CID 61322470
6-hydroxyhexyl 2-(3-aminophenoxy)acetate
CID 107706148
3-phenylpropyl 2-(3-aminophenoxy)acetate
CID 61321902
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
(3-amino-3-oxopropyl) 2-(3-aminophenyl)acetate
CID 62500505
[2-(tert-butylamino)-2-oxoethyl] 2-(3-aminophenoxy)acetate
CID 61320779
2-fluoroethyl 3-(3-aminophenoxy)propanoate
CID 80694480
cyclobutylmethyl 2-(3-aminophenoxy)acetate
CID 65457241
cyclopentylmethyl 2-(3-aminophenoxy)acetate
CID 61343036
2-[2-(3-aminophenoxy)ethylsulfonyl]acetamide
CID 82182921
3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate
CID 64565534

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate?
The IUPAC name of (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate (CID 54979087) is (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate.
What is the SMILES notation for (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate?
The canonical SMILES for (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate is NC(=O)CCOC(=O)COc1cccc(N)c1.
What is the InChIKey of (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate?
The InChIKey is NKKBNOUQWJAUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c12-8-2-1-3-9(6-8)17-7-11(15)16-5-4-10(13)14/h1-3,6H,4-5,7,12H2,(H2,13,14).
What are the key properties of (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate?
(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate has a molecular weight of 238.24 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate is sourced from PubChem (CID 54979087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).