methyl 3-(2-amino-3-ethoxyanilino)propanoate

C12H18N2O3 — CID 113392554

IUPACmethyl 3-(2-amino-3-ethoxyanilino)propanoate
SMILESCCOc1cccc(NCCC(=O)OC)c1N
InChIInChI=1S/C12H18N2O3/c1-3-17-10-6-4-5-9(12(10)13)14-8-7-11(15)16-2/h4-6,14H,3,7-8,13H2,1-2H3
InChIKeyJCQWOGAOMUAEOM-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.64
Rot. Bonds6

About methyl 3-(2-amino-3-ethoxyanilino)propanoate

methyl 3-(2-amino-3-ethoxyanilino)propanoate (PubChem CID 113392554) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 3-(2-amino-3-ethoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-3-ethoxyanilino)propanoate
PubChem CID113392554
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 3-(2-amino-3-ethoxyanilino)propanoate
SMILESCCOc1cccc(NCCC(=O)OC)c1N
InChIInChI=1S/C12H18N2O3/c1-3-17-10-6-4-5-9(12(10)13)14-8-7-11(15)16-2/h4-6,14H,3,7-8,13H2,1-2H3
InChIKeyJCQWOGAOMUAEOM-UHFFFAOYSA-N
XLogP1.64
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.64
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-(2-amino-3-ethoxyanilino)ethylurea
CID 113392780
3-(2-ethoxyanilino)propanamide
CID 43131857
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CID 12805940
methyl 3-[2-(aminomethyl)anilino]propanoate
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methyl 3-(2-propan-2-ylanilino)propanoate
CID 43365367
3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
CID 113478575
4-[(2-amino-3-ethoxyanilino)methyl]cyclohexan-1-ol
CID 106120202
methyl 2-(2-amino-6-ethoxyphenyl)acetate
CID 84676806
methyl 3-[(6-ethoxy-2-pyridinyl)amino]propanoate
CID 63591109
3-ethoxy-1-N-[2-(1-methylpyrazol-3-yl)ethyl]benzene-1,2-diamine
CID 106104073
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
methyl 3-(2-bromo-3-chloroanilino)propanoate
CID 103479005

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-3-ethoxyanilino)propanoate?
The IUPAC name of methyl 3-(2-amino-3-ethoxyanilino)propanoate (CID 113392554) is methyl 3-(2-amino-3-ethoxyanilino)propanoate.
What is the SMILES notation for methyl 3-(2-amino-3-ethoxyanilino)propanoate?
The canonical SMILES for methyl 3-(2-amino-3-ethoxyanilino)propanoate is CCOc1cccc(NCCC(=O)OC)c1N.
What is the InChIKey of methyl 3-(2-amino-3-ethoxyanilino)propanoate?
The InChIKey is JCQWOGAOMUAEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-17-10-6-4-5-9(12(10)13)14-8-7-11(15)16-2/h4-6,14H,3,7-8,13H2,1-2H3.
What are the key properties of methyl 3-(2-amino-3-ethoxyanilino)propanoate?
methyl 3-(2-amino-3-ethoxyanilino)propanoate has a molecular weight of 238.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-3-ethoxyanilino)propanoate is sourced from PubChem (CID 113392554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).