(3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium

C15H24FN2O2+ — CID 163582051

IUPAC(3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium
SMILESC=C(C)NC(C)C(C[NH2+]c1cccc(F)c1)OCOC
InChIInChI=1S/C15H23FN2O2/c1-11(2)18-12(3)15(20-10-19-4)9-17-14-7-5-6-13(16)8-14/h5-8,12,15,17-18H,1,9-10H2,2-4H3/p+1
InChIKeyGIJJWWVBCXLMPG-UHFFFAOYSA-O
MW283.37 g/mol
LogP1.52
Rot. Bonds9

About (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium

(3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium (PubChem CID 163582051) has the molecular formula C15H24FN2O2+ and a molecular weight of 283.37 g/mol. Its IUPAC name is (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium.

Molecular Properties

Compound Name(3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium
PubChem CID163582051
Molecular FormulaC15H24FN2O2+
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium
SMILESC=C(C)NC(C)C(C[NH2+]c1cccc(F)c1)OCOC
InChIInChI=1S/C15H23FN2O2/c1-11(2)18-12(3)15(20-10-19-4)9-17-14-7-5-6-13(16)8-14/h5-8,12,15,17-18H,1,9-10H2,2-4H3/p+1
InChIKeyGIJJWWVBCXLMPG-UHFFFAOYSA-O
XLogP1.52
TPSA47.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium?
The IUPAC name of (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium (CID 163582051) is (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium.
What is the SMILES notation for (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium?
The canonical SMILES for (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium is C=C(C)NC(C)C(C[NH2+]c1cccc(F)c1)OCOC.
What is the InChIKey of (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium?
The InChIKey is GIJJWWVBCXLMPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23FN2O2/c1-11(2)18-12(3)15(20-10-19-4)9-17-14-7-5-6-13(16)8-14/h5-8,12,15,17-18H,1,9-10H2,2-4H3/p+1.
What are the key properties of (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium?
(3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium has a molecular weight of 283.37 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium is sourced from PubChem (CID 163582051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).