1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine

C20H35FN2O — CID 150244953

IUPAC1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine
SMILESCCCCCCCCCCOCCCCNc1cccc(F)c1N
InChIInChI=1S/C20H35FN2O/c1-2-3-4-5-6-7-8-10-16-24-17-11-9-15-23-19-14-12-13-18(21)20(19)22/h12-14,23H,2-11,15-17,22H2,1H3
InChIKeyFYHXLLHUQNJUOC-UHFFFAOYSA-N
MW338.51 g/mol
LogP5.76
Rot. Bonds15

About 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine

1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine (PubChem CID 150244953) has the molecular formula C20H35FN2O and a molecular weight of 338.51 g/mol. Its IUPAC name is 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine
PubChem CID150244953
Molecular FormulaC20H35FN2O
Molecular Weight338.51 g/mol
Exact Mass338.27
IUPAC Name1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine
SMILESCCCCCCCCCCOCCCCNc1cccc(F)c1N
InChIInChI=1S/C20H35FN2O/c1-2-3-4-5-6-7-8-10-16-24-17-11-9-15-23-19-14-12-13-18(21)20(19)22/h12-14,23H,2-11,15-17,22H2,1H3
InChIKeyFYHXLLHUQNJUOC-UHFFFAOYSA-N
XLogP5.76
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.51
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-N-butyl-3-fluorobenzene-1,2-diamine
CID 60783282
3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine
CID 114097543
3-fluoro-2-methyl-N-octylaniline
CID 55191614
3-fluoro-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255756
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
N-(12-dodecoxydodecyl)aniline
CID 54486065
2-[2-(2-amino-3-fluoroanilino)ethoxy]acetamide
CID 106234436
1-N-[4-(2-methoxyethoxy)butyl]-3-methylbenzene-1,2-diamine
CID 114041355
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine (CID 150244953) is 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine is CCCCCCCCCCOCCCCNc1cccc(F)c1N.
What is the InChIKey of 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine?
The InChIKey is FYHXLLHUQNJUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FN2O/c1-2-3-4-5-6-7-8-10-16-24-17-11-9-15-23-19-14-12-13-18(21)20(19)22/h12-14,23H,2-11,15-17,22H2,1H3.
What are the key properties of 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine?
1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine has a molecular weight of 338.51 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 150244953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).