N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine

C14H14BrCl2N3O — CID 107660793

IUPACN-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)nn1
InChIInChI=1S/C14H14BrCl2N3O/c1-8(2)18-7-9-3-4-14(20-19-9)21-13-6-11(16)10(15)5-12(13)17/h3-6,8,18H,7H2,1-2H3
InChIKeyWHZXLWMQESNEKP-UHFFFAOYSA-N
MW391.10 g/mol
LogP4.84
Rot. Bonds5

About N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine

N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine (PubChem CID 107660793) has the molecular formula C14H14BrCl2N3O and a molecular weight of 391.10 g/mol. Its IUPAC name is N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine
PubChem CID107660793
Molecular FormulaC14H14BrCl2N3O
Molecular Weight391.10 g/mol
Exact Mass388.97
IUPAC NameN-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)nn1
InChIInChI=1S/C14H14BrCl2N3O/c1-8(2)18-7-9-3-4-14(20-19-9)21-13-6-11(16)10(15)5-12(13)17/h3-6,8,18H,7H2,1-2H3
InChIKeyWHZXLWMQESNEKP-UHFFFAOYSA-N
XLogP4.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(3,4-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine
CID 62322260
N-[[5-(2,4,5-trichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine
CID 107381657
N-[[6-(2-fluorophenoxy)pyridazin-3-yl]methyl]propan-2-amine
CID 62295895
N-[[6-(2,3-dimethylphenoxy)pyridazin-3-yl]methyl]propan-2-amine
CID 62296582
N-[[6-(2,4,5-trichlorophenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62296185
N-[[6-(2-fluoro-3-methylphenoxy)pyridazin-3-yl]methyl]propan-2-amine
CID 107660920
[6-(2,4,5-trichlorophenoxy)pyridazin-3-yl]methanamine
CID 62297584
N-[[6-(2,4-dichlorophenoxy)pyridazin-3-yl]methyl]-2-methylpropan-2-amine
CID 62323581
5-(4-bromo-2,5-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 107661011
1-[6-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]ethanol
CID 107659083
N-[[6-(2-chloro-4-fluorophenoxy)-2-pyridinyl]methyl]propan-2-amine
CID 62298078
N-[[6-(2,4-dichlorophenoxy)pyrazin-2-yl]methyl]propan-2-amine
CID 66450434

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine (CID 107660793) is N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine is CC(C)NCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)nn1.
What is the InChIKey of N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine?
The InChIKey is WHZXLWMQESNEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2N3O/c1-8(2)18-7-9-3-4-14(20-19-9)21-13-6-11(16)10(15)5-12(13)17/h3-6,8,18H,7H2,1-2H3.
What are the key properties of N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine?
N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine has a molecular weight of 391.10 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-bromo-2,5-dichlorophenoxy)pyridazin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 107660793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).