ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate

C14H21NO2 — CID 79848686

IUPACethyl 3-amino-3-(2,4-dimethylphenyl)butanoate
SMILESCCOC(=O)CC(C)(N)c1ccc(C)cc1C
InChIInChI=1S/C14H21NO2/c1-5-17-13(16)9-14(4,15)12-7-6-10(2)8-11(12)3/h6-8H,5,9,15H2,1-4H3
InChIKeyLPBTXGIZMPJUED-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.43
Rot. Bonds4

About ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate

ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate (PubChem CID 79848686) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(2,4-dimethylphenyl)butanoate
PubChem CID79848686
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 3-amino-3-(2,4-dimethylphenyl)butanoate
SMILESCCOC(=O)CC(C)(N)c1ccc(C)cc1C
InChIInChI=1S/C14H21NO2/c1-5-17-13(16)9-14(4,15)12-7-6-10(2)8-11(12)3/h6-8H,5,9,15H2,1-4H3
InChIKeyLPBTXGIZMPJUED-UHFFFAOYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(2-methylphenyl)butanoate
CID 79849157
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate
CID 79849164
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626
ethyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849159
4-amino-4-(2,4-dimethylphenyl)pentan-1-ol
CID 116861683
ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate
CID 55071451
2-amino-2-(2,4-dimethylphenyl)propanoic acid;hydrochloride
CID 82128471
2-(2,4-dimethylphenyl)-N,2-dimethylpropanehydrazide
CID 116845892
ethyl 2,2-difluoro-2-(2-fluoro-4-methylphenyl)acetate
CID 141413645
3-(2,4-dimethylphenyl)-3-(ethylamino)butanamide
CID 65234113
[2-(2,4-dimethylphenyl)-2-methylpropyl]carbamic acid
CID 115171380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate?
The IUPAC name of ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate (CID 79848686) is ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate.
What is the SMILES notation for ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate?
The canonical SMILES for ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate is CCOC(=O)CC(C)(N)c1ccc(C)cc1C.
What is the InChIKey of ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate?
The InChIKey is LPBTXGIZMPJUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-17-13(16)9-14(4,15)12-7-6-10(2)8-11(12)3/h6-8H,5,9,15H2,1-4H3.
What are the key properties of ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate?
ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.43, 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-(2,4-dimethylphenyl)butanoate is sourced from PubChem (CID 79848686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).