ethyl 2-amino-3-(4-pentylphenyl)propanoate

C16H25NO2 — CID 170884689

IUPACethyl 2-amino-3-(4-pentylphenyl)propanoate
SMILESCCCCCc1ccc(CC(N)C(=O)OCC)cc1
InChIInChI=1S/C16H25NO2/c1-3-5-6-7-13-8-10-14(11-9-13)12-15(17)16(18)19-4-2/h8-11,15H,3-7,12,17H2,1-2H3
InChIKeyUQXVQDZRNOQZBD-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.85
Rot. Bonds8

About ethyl 2-amino-3-(4-pentylphenyl)propanoate

ethyl 2-amino-3-(4-pentylphenyl)propanoate (PubChem CID 170884689) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-pentylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-pentylphenyl)propanoate
PubChem CID170884689
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 2-amino-3-(4-pentylphenyl)propanoate
SMILESCCCCCc1ccc(CC(N)C(=O)OCC)cc1
InChIInChI=1S/C16H25NO2/c1-3-5-6-7-13-8-10-14(11-9-13)12-15(17)16(18)19-4-2/h8-11,15H,3-7,12,17H2,1-2H3
InChIKeyUQXVQDZRNOQZBD-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
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
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-pentylphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(4-pentylphenyl)propanoate (CID 170884689) is ethyl 2-amino-3-(4-pentylphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(4-pentylphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(4-pentylphenyl)propanoate is CCCCCc1ccc(CC(N)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-amino-3-(4-pentylphenyl)propanoate?
The InChIKey is UQXVQDZRNOQZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-6-7-13-8-10-14(11-9-13)12-15(17)16(18)19-4-2/h8-11,15H,3-7,12,17H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(4-pentylphenyl)propanoate?
ethyl 2-amino-3-(4-pentylphenyl)propanoate has a molecular weight of 263.38 g/mol, XLogP of 2.85, 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-pentylphenyl)propanoate is sourced from PubChem (CID 170884689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).