ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate

C14H16FN3O2 — CID 83164635

IUPACethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate
SMILESCCOC(=O)CCNc1c(F)cc(N)c2cccnc12
InChIInChI=1S/C14H16FN3O2/c1-2-20-12(19)5-7-18-14-10(15)8-11(16)9-4-3-6-17-13(9)14/h3-4,6,8,18H,2,5,7,16H2,1H3
InChIKeyWQTCFVNOSKORPZ-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.32
Rot. Bonds5

About ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate

ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate (PubChem CID 83164635) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate
PubChem CID83164635
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nameethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate
SMILESCCOC(=O)CCNc1c(F)cc(N)c2cccnc12
InChIInChI=1S/C14H16FN3O2/c1-2-20-12(19)5-7-18-14-10(15)8-11(16)9-4-3-6-17-13(9)14/h3-4,6,8,18H,2,5,7,16H2,1H3
InChIKeyWQTCFVNOSKORPZ-UHFFFAOYSA-N
XLogP2.32
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-8-N-[2-(2-methoxyethoxy)ethyl]quinoline-5,8-diamine
CID 83164452
7-fluoro-8-N-(3-methylbutyl)quinoline-5,8-diamine
CID 83174141
8-N-[3-(diethylamino)propyl]-7-fluoroquinoline-5,8-diamine
CID 83163867
7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine
CID 83164465
7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine
CID 83166181
7-fluoro-8-N-(3-methylpentan-3-yl)quinoline-5,8-diamine
CID 106327998
methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate
CID 83166155
7-fluoro-8-N-(3-methoxy-2-methylpropyl)quinoline-5,8-diamine
CID 83164289
ethyl 2-[(5-aminoquinolin-8-yl)amino]acetate
CID 54860612
2-[(5-amino-7-fluoroquinolin-8-yl)amino]propan-1-ol
CID 83165824
2-[(5-amino-7-fluoroquinolin-8-yl)-methylamino]-N,N-dimethylacetamide
CID 83165325
3-[[(5-amino-7-fluoroquinolin-8-yl)amino]methyl]cyclobutan-1-ol
CID 83164807

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate (CID 83164635) is ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate is CCOC(=O)CCNc1c(F)cc(N)c2cccnc12.
What is the InChIKey of ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate?
The InChIKey is WQTCFVNOSKORPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-2-20-12(19)5-7-18-14-10(15)8-11(16)9-4-3-6-17-13(9)14/h3-4,6,8,18H,2,5,7,16H2,1H3.
What are the key properties of ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate?
ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate has a molecular weight of 277.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate is sourced from PubChem (CID 83164635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).