[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate

C13H18N2O4 — CID 61322470

IUPAC[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate
SMILESCN(C)C(=O)CCOC(=O)COc1cccc(N)c1
InChIInChI=1S/C13H18N2O4/c1-15(2)12(16)6-7-18-13(17)9-19-11-5-3-4-10(14)8-11/h3-5,8H,6-7,9,14H2,1-2H3
InChIKeyRPDHLGGMYDTNHQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.67
Rot. Bonds6

About [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate

[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate (PubChem CID 61322470) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate.

Molecular Properties

Compound Name[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate
PubChem CID61322470
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate
SMILESCN(C)C(=O)CCOC(=O)COc1cccc(N)c1
InChIInChI=1S/C13H18N2O4/c1-15(2)12(16)6-7-18-13(17)9-19-11-5-3-4-10(14)8-11/h3-5,8H,6-7,9,14H2,1-2H3
InChIKeyRPDHLGGMYDTNHQ-UHFFFAOYSA-N
XLogP0.67
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate
CID 54979087
2-hydroxyethyl 2-(3-aminophenoxy)acetate
CID 61320594
3-(3-aminophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]propanamide
CID 61093998
3-(3-aminophenoxy)-N-(2-methoxyethyl)-N-methylpropanamide
CID 61128112
2-[3-(3-aminophenoxy)propyl-methylamino]-N,N-dimethylacetamide
CID 43374542
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
6-hydroxyhexyl 2-(3-aminophenoxy)acetate
CID 107706148
3-(3-aminophenoxy)-N-butyl-N-methylpropanamide
CID 61091184
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
3-(3-aminophenoxy)-N-ethyl-N-phenylpropanamide
CID 61090934
3-phenylpropyl 2-(3-aminophenoxy)acetate
CID 61321902
3-ethoxypropyl 3-(3-aminophenoxy)propanoate
CID 65181006

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate?
The IUPAC name of [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate (CID 61322470) is [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate.
What is the SMILES notation for [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate?
The canonical SMILES for [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate is CN(C)C(=O)CCOC(=O)COc1cccc(N)c1.
What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate?
The InChIKey is RPDHLGGMYDTNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-15(2)12(16)6-7-18-13(17)9-19-11-5-3-4-10(14)8-11/h3-5,8H,6-7,9,14H2,1-2H3.
What are the key properties of [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate?
[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate has a molecular weight of 266.30 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate is sourced from PubChem (CID 61322470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).