ethyl 2-(2-aminophenyl)butanoate

C12H17NO2 — CID 106988097

IUPACethyl 2-(2-aminophenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccccc1N
InChIInChI=1S/C12H17NO2/c1-3-9(12(14)15-4-2)10-7-5-6-8-11(10)13/h5-9H,3-4,13H2,1-2H3
InChIKeyKVURCUNLRBHADI-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.33
Rot. Bonds4

About ethyl 2-(2-aminophenyl)butanoate

ethyl 2-(2-aminophenyl)butanoate (PubChem CID 106988097) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 2-(2-aminophenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-aminophenyl)butanoate
PubChem CID106988097
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 2-(2-aminophenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccccc1N
InChIInChI=1S/C12H17NO2/c1-3-9(12(14)15-4-2)10-7-5-6-8-11(10)13/h5-9H,3-4,13H2,1-2H3
InChIKeyKVURCUNLRBHADI-UHFFFAOYSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100
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amino (2S)-2-(2-methylphenyl)butanoate
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2-(2-aminophenyl)octanamide
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ethyl (2S)-2-phenylpropanoate
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CID 54350846
ethyl 2-hydroxy-2-(2-pentan-3-ylphenyl)acetate
CID 117379559
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
ethyl 2-[2-(1,2-dihydroxyethyl)phenyl]-2-hydroxyacetate
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5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid
CID 10890444

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminophenyl)butanoate?
The IUPAC name of ethyl 2-(2-aminophenyl)butanoate (CID 106988097) is ethyl 2-(2-aminophenyl)butanoate.
What is the SMILES notation for ethyl 2-(2-aminophenyl)butanoate?
The canonical SMILES for ethyl 2-(2-aminophenyl)butanoate is CCOC(=O)C(CC)c1ccccc1N.
What is the InChIKey of ethyl 2-(2-aminophenyl)butanoate?
The InChIKey is KVURCUNLRBHADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-9(12(14)15-4-2)10-7-5-6-8-11(10)13/h5-9H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-(2-aminophenyl)butanoate?
ethyl 2-(2-aminophenyl)butanoate has a molecular weight of 207.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminophenyl)butanoate is sourced from PubChem (CID 106988097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).