ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate

C12H16N2O3 — CID 110480910

IUPACethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1cccc(N)c1
InChIInChI=1S/C12H16N2O3/c1-2-17-12(16)7-11(15)14-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8,13H2,1H3,(H,14,15)
InChIKeyINOYSNYUWRDDIK-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.84
Rot. Bonds5

About ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate

ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate (PubChem CID 110480910) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
PubChem CID110480910
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1cccc(N)c1
InChIInChI=1S/C12H16N2O3/c1-2-17-12(16)7-11(15)14-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8,13H2,1H3,(H,14,15)
InChIKeyINOYSNYUWRDDIK-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3-aminophenyl)methyl]-2-ethoxyacetamide
CID 62499956
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
ethyl 2-[(3-aminophenyl)methylamino]acetate
CID 22569795
N-[(3-aminophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 62553117
N-[(3-aminophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112601877
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
N-[(3-aminophenyl)methyl]-4-methylpentanamide
CID 62500233
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
2-(3-aminophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107210221
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate (CID 110480910) is ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1cccc(N)c1.
What is the InChIKey of ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate?
The InChIKey is INOYSNYUWRDDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-17-12(16)7-11(15)14-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8,13H2,1H3,(H,14,15).
What are the key properties of ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate?
ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate has a molecular weight of 236.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 110480910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).