methyl 2-[amino-(4-ethylphenyl)methyl]butanoate

C14H21NO2 — CID 116945955

IUPACmethyl 2-[amino-(4-ethylphenyl)methyl]butanoate
SMILESCCc1ccc(C(N)C(CC)C(=O)OC)cc1
InChIInChI=1S/C14H21NO2/c1-4-10-6-8-11(9-7-10)13(15)12(5-2)14(16)17-3/h6-9,12-13H,4-5,15H2,1-3H3
InChIKeyGBNJGPDDKNVLSO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-[amino-(4-ethylphenyl)methyl]butanoate

methyl 2-[amino-(4-ethylphenyl)methyl]butanoate (PubChem CID 116945955) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-[amino-(4-ethylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[amino-(4-ethylphenyl)methyl]butanoate
PubChem CID116945955
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-[amino-(4-ethylphenyl)methyl]butanoate
SMILESCCc1ccc(C(N)C(CC)C(=O)OC)cc1
InChIInChI=1S/C14H21NO2/c1-4-10-6-8-11(9-7-10)13(15)12(5-2)14(16)17-3/h6-9,12-13H,4-5,15H2,1-3H3
InChIKeyGBNJGPDDKNVLSO-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
CID 116946012
methyl 2-[amino(naphthalen-2-yl)methyl]butanoate
CID 116946047
methyl (2S)-2-[1-(4-ethylphenyl)propylamino]propanoate
CID 43723542
3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid
CID 116946846
(1R)-1-(4-ethylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171211240
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
methyl 2-(4-ethylphenyl)-2-(propylamino)acetate
CID 60795755
(1R,2R)-1-amino-1-(4-ethylphenyl)propan-2-ol
CID 93284110
ethyl (2R)-2-amino-2-(4-ethylphenyl)acetate
CID 93034516
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
(1S,2R)-1-amino-1-(4-ethylphenyl)propan-2-ol;hydrochloride
CID 171270161

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-(4-ethylphenyl)methyl]butanoate?
The IUPAC name of methyl 2-[amino-(4-ethylphenyl)methyl]butanoate (CID 116945955) is methyl 2-[amino-(4-ethylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 2-[amino-(4-ethylphenyl)methyl]butanoate?
The canonical SMILES for methyl 2-[amino-(4-ethylphenyl)methyl]butanoate is CCc1ccc(C(N)C(CC)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[amino-(4-ethylphenyl)methyl]butanoate?
The InChIKey is GBNJGPDDKNVLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-10-6-8-11(9-7-10)13(15)12(5-2)14(16)17-3/h6-9,12-13H,4-5,15H2,1-3H3.
What are the key properties of methyl 2-[amino-(4-ethylphenyl)methyl]butanoate?
methyl 2-[amino-(4-ethylphenyl)methyl]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-(4-ethylphenyl)methyl]butanoate is sourced from PubChem (CID 116945955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).