4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine

C13H21FN2O3 — CID 63594479

IUPAC4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
SMILESCCOc1cc(NCCOCCOC)c(N)cc1F
InChIInChI=1S/C13H21FN2O3/c1-3-19-13-9-12(11(15)8-10(13)14)16-4-5-18-7-6-17-2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyQCGHXGBZCCKBSV-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.88
Rot. Bonds9

About 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine (PubChem CID 63594479) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
PubChem CID63594479
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
SMILESCCOc1cc(NCCOCCOC)c(N)cc1F
InChIInChI=1S/C13H21FN2O3/c1-3-19-13-9-12(11(15)8-10(13)14)16-4-5-18-7-6-17-2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyQCGHXGBZCCKBSV-UHFFFAOYSA-N
XLogP1.88
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 63594299
4-ethoxy-5-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 63592882
4-ethoxy-5-fluoro-2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 63593234
3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-ethoxy-5-fluoro-2-(2-methoxyethoxy)aniline
CID 63593955
4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426443
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine
CID 113493863
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338
4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine
CID 114187280
3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide
CID 63591924

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine (CID 63594479) is 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine is CCOc1cc(NCCOCCOC)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine?
The InChIKey is QCGHXGBZCCKBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-3-19-13-9-12(11(15)8-10(13)14)16-4-5-18-7-6-17-2/h8-9,16H,3-7,15H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine has a molecular weight of 272.32 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 63594479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).