[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate

C12H16N2O3 — CID 62500028

IUPAC[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate
SMILESCNC(=O)CCOC(=O)Cc1cccc(N)c1
InChIInChI=1S/C12H16N2O3/c1-14-11(15)5-6-17-12(16)8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8,13H2,1H3,(H,14,15)
InChIKeyVGRMRWGDQUZXKN-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.49
Rot. Bonds5

About [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate

[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate (PubChem CID 62500028) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate
PubChem CID62500028
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate
SMILESCNC(=O)CCOC(=O)Cc1cccc(N)c1
InChIInChI=1S/C12H16N2O3/c1-14-11(15)5-6-17-12(16)8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8,13H2,1H3,(H,14,15)
InChIKeyVGRMRWGDQUZXKN-UHFFFAOYSA-N
XLogP0.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-3-oxopropyl) 2-(3-aminophenyl)acetate
CID 62500505
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068
2-(diethylamino)ethyl 2-(3-aminophenyl)acetate
CID 62499206
3-[(3-aminophenyl)methyl-methylamino]-N-methylpropanamide
CID 62325164
5-hydroxypentyl 2-(3-aminophenyl)acetate
CID 62500174
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
(2-amino-2-oxoethyl) 2-(3-aminophenyl)acetate
CID 62499377
[2-(dimethylamino)-2-oxoethyl] 2-(3-aminophenyl)acetate
CID 62499868
2,2-difluoroethyl 2-(3-aminophenyl)acetate
CID 62500335
3-[3-(aminomethyl)phenoxy]-N-methylpropanamide
CID 62324722
phenylmethoxymethyl 2-(3-aminophenyl)acetate
CID 102940348
2-(3-aminophenyl)-N-propylacetamide
CID 28689659

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate (CID 62500028) is [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate is CNC(=O)CCOC(=O)Cc1cccc(N)c1.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate?
The InChIKey is VGRMRWGDQUZXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-11(15)5-6-17-12(16)8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8,13H2,1H3,(H,14,15).
What are the key properties of [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate?
[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate has a molecular weight of 236.27 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate is sourced from PubChem (CID 62500028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).