1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine

C13H21FN2O — CID 114114779

IUPAC1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine
SMILESCCOCC(Nc1cccc(F)c1N)C(C)C
InChIInChI=1S/C13H21FN2O/c1-4-17-8-12(9(2)3)16-11-7-5-6-10(14)13(11)15/h5-7,9,12,16H,4,8,15H2,1-3H3
InChIKeyTWIFTYOFXDBOHP-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.88
Rot. Bonds6

About 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine

1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine (PubChem CID 114114779) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine
PubChem CID114114779
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine
SMILESCCOCC(Nc1cccc(F)c1N)C(C)C
InChIInChI=1S/C13H21FN2O/c1-4-17-8-12(9(2)3)16-11-7-5-6-10(14)13(11)15/h5-7,9,12,16H,4,8,15H2,1-3H3
InChIKeyTWIFTYOFXDBOHP-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine (CID 114114779) is 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine is CCOCC(Nc1cccc(F)c1N)C(C)C.
What is the InChIKey of 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine?
The InChIKey is TWIFTYOFXDBOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-4-17-8-12(9(2)3)16-11-7-5-6-10(14)13(11)15/h5-7,9,12,16H,4,8,15H2,1-3H3.
What are the key properties of 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine?
1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 114114779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).