4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine

C13H21FN2O — CID 55067733

IUPAC4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
SMILESCC(C)CCOCCNc1cc(F)ccc1N
InChIInChI=1S/C13H21FN2O/c1-10(2)5-7-17-8-6-16-13-9-11(14)3-4-12(13)15/h3-4,9-10,16H,5-8,15H2,1-2H3
InChIKeyDCRBXTMJJXKAQX-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.88
Rot. Bonds7

About 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine

4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine (PubChem CID 55067733) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
PubChem CID55067733
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
SMILESCC(C)CCOCCNc1cc(F)ccc1N
InChIInChI=1S/C13H21FN2O/c1-10(2)5-7-17-8-6-16-13-9-11(14)3-4-12(13)15/h3-4,9-10,16H,5-8,15H2,1-2H3
InChIKeyDCRBXTMJJXKAQX-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine (CID 55067733) is 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine is CC(C)CCOCCNc1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The InChIKey is DCRBXTMJJXKAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-10(2)5-7-17-8-6-16-13-9-11(14)3-4-12(13)15/h3-4,9-10,16H,5-8,15H2,1-2H3.
What are the key properties of 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 55067733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).