3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine

C17H20FN5 — CID 86696356

IUPAC3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine
SMILESCCCCNc1ccc2ncc(-c3ccc(CN)c(F)c3)n2n1
InChIInChI=1S/C17H20FN5/c1-2-3-8-20-16-6-7-17-21-11-15(23(17)22-16)12-4-5-13(10-19)14(18)9-12/h4-7,9,11H,2-3,8,10,19H2,1H3,(H,20,22)
InChIKeyMUVWAVYEDGKVFD-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.21
Rot. Bonds6

About 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine

3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine (PubChem CID 86696356) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine
PubChem CID86696356
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine
SMILESCCCCNc1ccc2ncc(-c3ccc(CN)c(F)c3)n2n1
InChIInChI=1S/C17H20FN5/c1-2-3-8-20-16-6-7-17-21-11-15(23(17)22-16)12-4-5-13(10-19)14(18)9-12/h4-7,9,11H,2-3,8,10,19H2,1H3,(H,20,22)
InChIKeyMUVWAVYEDGKVFD-UHFFFAOYSA-N
XLogP3.21
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine (CID 86696356) is 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine is CCCCNc1ccc2ncc(-c3ccc(CN)c(F)c3)n2n1.
What is the InChIKey of 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is MUVWAVYEDGKVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c1-2-3-8-20-16-6-7-17-21-11-15(23(17)22-16)12-4-5-13(10-19)14(18)9-12/h4-7,9,11H,2-3,8,10,19H2,1H3,(H,20,22).
What are the key properties of 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine?
3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 313.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-fluorophenyl]-N-butylimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 86696356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).