4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine

C13H21FN2OS — CID 113493863

IUPAC4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine
SMILESCCOc1cc(NCCC(C)SC)c(N)cc1F
InChIInChI=1S/C13H21FN2OS/c1-4-17-13-8-12(11(15)7-10(13)14)16-6-5-9(2)18-3/h7-9,16H,4-6,15H2,1-3H3
InChIKeyRRIATMAGVZUCJS-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.36
Rot. Bonds7

About 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine (PubChem CID 113493863) has the molecular formula C13H21FN2OS and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine
PubChem CID113493863
Molecular FormulaC13H21FN2OS
Molecular Weight272.39 g/mol
Exact Mass272.14
IUPAC Name4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine
SMILESCCOc1cc(NCCC(C)SC)c(N)cc1F
InChIInChI=1S/C13H21FN2OS/c1-4-17-13-8-12(11(15)7-10(13)14)16-6-5-9(2)18-3/h7-9,16H,4-6,15H2,1-3H3
InChIKeyRRIATMAGVZUCJS-UHFFFAOYSA-N
XLogP3.36
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-5-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 63592882
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426443
4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 63594299
3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462
4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
CID 63594479
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine
CID 114187280
4-ethoxy-5-fluoro-2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 63593234
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338
4-ethoxy-5-fluoro-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680826
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine (CID 113493863) is 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine is CCOc1cc(NCCC(C)SC)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine?
The InChIKey is RRIATMAGVZUCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2OS/c1-4-17-13-8-12(11(15)7-10(13)14)16-6-5-9(2)18-3/h7-9,16H,4-6,15H2,1-3H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine has a molecular weight of 272.39 g/mol, XLogP of 3.36, 7 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-(3-methylsulfanylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 113493863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).