ethyl 3-amino-3-(2-methylphenyl)propanoate

C12H17NO2 — CID 5038547

IUPACethyl 3-amino-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccccc1C
InChIInChI=1S/C12H17NO2/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11H,3,8,13H2,1-2H3
InChIKeyMPRYVFLHNZNJLM-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.95
Rot. Bonds4

About ethyl 3-amino-3-(2-methylphenyl)propanoate

ethyl 3-amino-3-(2-methylphenyl)propanoate (PubChem CID 5038547) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 3-amino-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(2-methylphenyl)propanoate
PubChem CID5038547
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 3-amino-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccccc1C
InChIInChI=1S/C12H17NO2/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11H,3,8,13H2,1-2H3
InChIKeyMPRYVFLHNZNJLM-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-amino-3-(2-methylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(2-methylphenyl)propanoate (CID 5038547) is ethyl 3-amino-3-(2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(2-methylphenyl)propanoate is CCOC(=O)CC(N)c1ccccc1C.
What is the InChIKey of ethyl 3-amino-3-(2-methylphenyl)propanoate?
The InChIKey is MPRYVFLHNZNJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11H,3,8,13H2,1-2H3.
What are the key properties of ethyl 3-amino-3-(2-methylphenyl)propanoate?
ethyl 3-amino-3-(2-methylphenyl)propanoate has a molecular weight of 207.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 5038547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).