ethyl 2-amino-5-(ethoxymethyl)benzoate

C12H17NO3 — CID 79071040

IUPACethyl 2-amino-5-(ethoxymethyl)benzoate
SMILESCCOCc1ccc(N)c(C(=O)OCC)c1
InChIInChI=1S/C12H17NO3/c1-3-15-8-9-5-6-11(13)10(7-9)12(14)16-4-2/h5-7H,3-4,8,13H2,1-2H3
InChIKeySVTCVQZZVSYVGI-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.98
Rot. Bonds5

About ethyl 2-amino-5-(ethoxymethyl)benzoate

ethyl 2-amino-5-(ethoxymethyl)benzoate (PubChem CID 79071040) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 2-amino-5-(ethoxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(ethoxymethyl)benzoate
PubChem CID79071040
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 2-amino-5-(ethoxymethyl)benzoate
SMILESCCOCc1ccc(N)c(C(=O)OCC)c1
InChIInChI=1S/C12H17NO3/c1-3-15-8-9-5-6-11(13)10(7-9)12(14)16-4-2/h5-7H,3-4,8,13H2,1-2H3
InChIKeySVTCVQZZVSYVGI-UHFFFAOYSA-N
XLogP1.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
methyl 2-amino-5-[(3-ethoxycarbonylphenyl)methyl]benzoate
CID 25137342
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
2-ethoxyethyl 2-amino-5-iodobenzoate
CID 63111541
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(ethoxymethyl)benzoate?
The IUPAC name of ethyl 2-amino-5-(ethoxymethyl)benzoate (CID 79071040) is ethyl 2-amino-5-(ethoxymethyl)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(ethoxymethyl)benzoate?
The canonical SMILES for ethyl 2-amino-5-(ethoxymethyl)benzoate is CCOCc1ccc(N)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-amino-5-(ethoxymethyl)benzoate?
The InChIKey is SVTCVQZZVSYVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-15-8-9-5-6-11(13)10(7-9)12(14)16-4-2/h5-7H,3-4,8,13H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(ethoxymethyl)benzoate?
ethyl 2-amino-5-(ethoxymethyl)benzoate has a molecular weight of 223.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(ethoxymethyl)benzoate is sourced from PubChem (CID 79071040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).