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

C13H19NO2 — CID 79849157

IUPACethyl 3-amino-3-(2-methylphenyl)butanoate
SMILESCCOC(=O)CC(C)(N)c1ccccc1C
InChIInChI=1S/C13H19NO2/c1-4-16-12(15)9-13(3,14)11-8-6-5-7-10(11)2/h5-8H,4,9,14H2,1-3H3
InChIKeyHHYOTEJORJNDTR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.12
Rot. Bonds4

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

ethyl 3-amino-3-(2-methylphenyl)butanoate (PubChem CID 79849157) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 3-amino-3-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(2-methylphenyl)butanoate
PubChem CID79849157
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 3-amino-3-(2-methylphenyl)butanoate
SMILESCCOC(=O)CC(C)(N)c1ccccc1C
InChIInChI=1S/C13H19NO2/c1-4-16-12(15)9-13(3,14)11-8-6-5-7-10(11)2/h5-8H,4,9,14H2,1-3H3
InChIKeyHHYOTEJORJNDTR-UHFFFAOYSA-N
XLogP2.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Related Compounds

ethyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849159
ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate
CID 79848686
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate
CID 79849164
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
methyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849227
ethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848294
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl 2-(2-methoxy-3-methylphenyl)-2-methylpropanoate
CID 105497849
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(2-methylphenyl)butanoate?
The IUPAC name of ethyl 3-amino-3-(2-methylphenyl)butanoate (CID 79849157) is ethyl 3-amino-3-(2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 3-amino-3-(2-methylphenyl)butanoate?
The canonical SMILES for ethyl 3-amino-3-(2-methylphenyl)butanoate is CCOC(=O)CC(C)(N)c1ccccc1C.
What is the InChIKey of ethyl 3-amino-3-(2-methylphenyl)butanoate?
The InChIKey is HHYOTEJORJNDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-16-12(15)9-13(3,14)11-8-6-5-7-10(11)2/h5-8H,4,9,14H2,1-3H3.
What are the key properties of ethyl 3-amino-3-(2-methylphenyl)butanoate?
ethyl 3-amino-3-(2-methylphenyl)butanoate has a molecular weight of 221.30 g/mol, XLogP of 2.12, 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)butanoate is sourced from PubChem (CID 79849157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).