ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate

C21H27NO2 — CID 170885040

IUPACethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
SMILESCCCCc1ccc(-c2ccc(CC(N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-3-5-6-16-7-11-18(12-8-16)19-13-9-17(10-14-19)15-20(22)21(23)24-4-2/h7-14,20H,3-6,15,22H2,1-2H3
InChIKeyVTIWGTNSBIDJSB-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.13
Rot. Bonds8

About ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate

ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate (PubChem CID 170885040) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
PubChem CID170885040
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Nameethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
SMILESCCCCc1ccc(-c2ccc(CC(N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-3-5-6-16-7-11-18(12-8-16)19-13-9-17(10-14-19)15-20(22)21(23)24-4-2/h7-14,20H,3-6,15,22H2,1-2H3
InChIKeyVTIWGTNSBIDJSB-UHFFFAOYSA-N
XLogP4.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170884969
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl 2-amino-3-[4-(3,4,5-trimethoxyphenyl)phenyl]propanoate
CID 170885824
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 170884995
ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 91576121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate (CID 170885040) is ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate is CCCCc1ccc(-c2ccc(CC(N)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate?
The InChIKey is VTIWGTNSBIDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-5-6-16-7-11-18(12-8-16)19-13-9-17(10-14-19)15-20(22)21(23)24-4-2/h7-14,20H,3-6,15,22H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate?
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate has a molecular weight of 325.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate is sourced from PubChem (CID 170885040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).