3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine

C28H41N5 — CID 123424812

IUPAC3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCCCCCC(C)C(C)CC1CCC(Nc2ccc3ncc(-c4ccc(N)cc4)n3n2)CC1
InChIInChI=1S/C28H41N5/c1-4-5-6-7-20(2)21(3)18-22-8-14-25(15-9-22)31-27-16-17-28-30-19-26(33(28)32-27)23-10-12-24(29)13-11-23/h10-13,16-17,19-22,25H,4-9,14-15,18,29H2,1-3H3,(H,31,32)
InChIKeyNNRUOZHTDHJNOO-UHFFFAOYSA-N
MW447.67 g/mol
LogP7.19
Rot. Bonds10

About 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine

3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 123424812) has the molecular formula C28H41N5 and a molecular weight of 447.67 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID123424812
Molecular FormulaC28H41N5
Molecular Weight447.67 g/mol
Exact Mass447.34
IUPAC Name3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCCCCCC(C)C(C)CC1CCC(Nc2ccc3ncc(-c4ccc(N)cc4)n3n2)CC1
InChIInChI=1S/C28H41N5/c1-4-5-6-7-20(2)21(3)18-22-8-14-25(15-9-22)31-27-16-17-28-30-19-26(33(28)32-27)23-10-12-24(29)13-11-23/h10-13,16-17,19-22,25H,4-9,14-15,18,29H2,1-3H3,(H,31,32)
InChIKeyNNRUOZHTDHJNOO-UHFFFAOYSA-N
XLogP7.19
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine (CID 123424812) is 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine is CCCCCC(C)C(C)CC1CCC(Nc2ccc3ncc(-c4ccc(N)cc4)n3n2)CC1.
What is the InChIKey of 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is NNRUOZHTDHJNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5/c1-4-5-6-7-20(2)21(3)18-22-8-14-25(15-9-22)31-27-16-17-28-30-19-26(33(28)32-27)23-10-12-24(29)13-11-23/h10-13,16-17,19-22,25H,4-9,14-15,18,29H2,1-3H3,(H,31,32).
What are the key properties of 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine?
3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 447.67 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-[4-(2,3-dimethyloctyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 123424812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).