ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate

C17H26FNO2 — CID 82351859

IUPACethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
SMILESCCCCNC(CC(=O)OCC)Cc1ccc(F)c(C)c1
InChIInChI=1S/C17H26FNO2/c1-4-6-9-19-15(12-17(20)21-5-2)11-14-7-8-16(18)13(3)10-14/h7-8,10,15,19H,4-6,9,11-12H2,1-3H3
InChIKeyOOTGTDHEODUCTJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.39
Rot. Bonds9

About ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate

ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate (PubChem CID 82351859) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
PubChem CID82351859
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Nameethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
SMILESCCCCNC(CC(=O)OCC)Cc1ccc(F)c(C)c1
InChIInChI=1S/C17H26FNO2/c1-4-6-9-19-15(12-17(20)21-5-2)11-14-7-8-16(18)13(3)10-14/h7-8,10,15,19H,4-6,9,11-12H2,1-3H3
InChIKeyOOTGTDHEODUCTJ-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.39
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

methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate
CID 82351908
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608
4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350847
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351927
prop-2-enyl 3-(butylamino)-4-phenylbutanoate
CID 23244441
ethyl 3-(ethylamino)-4-(4-methylphenyl)butanoate
CID 82351703
ethyl 3-(ethylamino)-4-(4-ethylphenyl)butanoate
CID 82351733
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate?
The IUPAC name of ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate (CID 82351859) is ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate.
What is the SMILES notation for ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate?
The canonical SMILES for ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate is CCCCNC(CC(=O)OCC)Cc1ccc(F)c(C)c1.
What is the InChIKey of ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate?
The InChIKey is OOTGTDHEODUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-4-6-9-19-15(12-17(20)21-5-2)11-14-7-8-16(18)13(3)10-14/h7-8,10,15,19H,4-6,9,11-12H2,1-3H3.
What are the key properties of ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate?
ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate has a molecular weight of 295.40 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate is sourced from PubChem (CID 82351859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).