butyl 2-[1-(3-fluorophenyl)ethylamino]acetate

C14H20FNO2 — CID 60680451

IUPACbutyl 2-[1-(3-fluorophenyl)ethylamino]acetate
SMILESCCCCOC(=O)CNC(C)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-3-4-8-18-14(17)10-16-11(2)12-6-5-7-13(15)9-12/h5-7,9,11,16H,3-4,8,10H2,1-2H3
InChIKeySPIHEDJUENULQY-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.82
Rot. Bonds7

About butyl 2-[1-(3-fluorophenyl)ethylamino]acetate

butyl 2-[1-(3-fluorophenyl)ethylamino]acetate (PubChem CID 60680451) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is butyl 2-[1-(3-fluorophenyl)ethylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[1-(3-fluorophenyl)ethylamino]acetate
PubChem CID60680451
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namebutyl 2-[1-(3-fluorophenyl)ethylamino]acetate
SMILESCCCCOC(=O)CNC(C)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-3-4-8-18-14(17)10-16-11(2)12-6-5-7-13(15)9-12/h5-7,9,11,16H,3-4,8,10H2,1-2H3
InChIKeySPIHEDJUENULQY-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.82
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

butyl 2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetate
CID 81373195
2-[1-(3-fluorophenyl)ethylamino]-N-(3-methylbutan-2-yl)acetamide
CID 60694421
methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
CID 103245889
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
2-[1-(3-fluorophenyl)ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 60696807
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81364899
2-[1-(3-fluorophenyl)ethylamino]-N-(2-methylbutan-2-yl)acetamide
CID 60674328
N-(cyclopropylmethyl)-2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]acetamide
CID 81365357
1-(3-fluorophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60956086
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81365572
butyl 2-(3-fluorophenoxy)acetate
CID 60644291

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-(3-fluorophenyl)ethylamino]acetate?
The IUPAC name of butyl 2-[1-(3-fluorophenyl)ethylamino]acetate (CID 60680451) is butyl 2-[1-(3-fluorophenyl)ethylamino]acetate.
What is the SMILES notation for butyl 2-[1-(3-fluorophenyl)ethylamino]acetate?
The canonical SMILES for butyl 2-[1-(3-fluorophenyl)ethylamino]acetate is CCCCOC(=O)CNC(C)c1cccc(F)c1.
What is the InChIKey of butyl 2-[1-(3-fluorophenyl)ethylamino]acetate?
The InChIKey is SPIHEDJUENULQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-3-4-8-18-14(17)10-16-11(2)12-6-5-7-13(15)9-12/h5-7,9,11,16H,3-4,8,10H2,1-2H3.
What are the key properties of butyl 2-[1-(3-fluorophenyl)ethylamino]acetate?
butyl 2-[1-(3-fluorophenyl)ethylamino]acetate has a molecular weight of 253.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(3-fluorophenyl)ethylamino]acetate is sourced from PubChem (CID 60680451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).