4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine

C13H21FN2O2 — CID 63594299

IUPAC4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
SMILESCCOc1cc(NCCCCOC)c(N)cc1F
InChIInChI=1S/C13H21FN2O2/c1-3-18-13-9-12(11(15)8-10(13)14)16-6-4-5-7-17-2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyCWNJYRPPVTXYOS-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.65
Rot. Bonds8

About 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine (PubChem CID 63594299) has the molecular formula C13H21FN2O2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
PubChem CID63594299
Molecular FormulaC13H21FN2O2
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Name4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
SMILESCCOc1cc(NCCCCOC)c(N)cc1F
InChIInChI=1S/C13H21FN2O2/c1-3-18-13-9-12(11(15)8-10(13)14)16-6-4-5-7-17-2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyCWNJYRPPVTXYOS-UHFFFAOYSA-N
XLogP2.65
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-octylbenzene-1,2-diamine
CID 115566269
4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
CID 63594479
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-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 63592882
4-ethoxy-5-fluoro-2-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63593924
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-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
4-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 58355547

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine (CID 63594299) is 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine is CCOc1cc(NCCCCOC)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine?
The InChIKey is CWNJYRPPVTXYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2/c1-3-18-13-9-12(11(15)8-10(13)14)16-6-4-5-7-17-2/h8-9,16H,3-7,15H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine has a molecular weight of 256.32 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine is sourced from PubChem (CID 63594299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).