2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one

C13H23N3O — CID 55155881

IUPAC2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCNCCC(C)(C)C)n1
InChIInChI=1S/C13H23N3O/c1-11-5-6-12(17)16(15-11)10-9-14-8-7-13(2,3)4/h5-6,14H,7-10H2,1-4H3
InChIKeyAKHCOMZKELHNBH-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.58
Rot. Bonds5

About 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one

2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one (PubChem CID 55155881) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one
PubChem CID55155881
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCNCCC(C)(C)C)n1
InChIInChI=1S/C13H23N3O/c1-11-5-6-12(17)16(15-11)10-9-14-8-7-13(2,3)4/h5-6,14H,7-10H2,1-4H3
InChIKeyAKHCOMZKELHNBH-UHFFFAOYSA-N
XLogP1.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 42443194
2,2-dimethyl-N-{2-[6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]ethyl}propanamide
CID 146077840
2-(2-aminoethyl)-6-methylpyridazin-3(2H)-one
CID 13103485
2-[(2S)-2-amino-3-methylbutyl]-6-cyclopropylpyridazin-3-one
CID 25802815
2-[(2R)-2-amino-3-methylbutyl]-6-cyclopropylpyridazin-3-one
CID 25802979
N-ethyl-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 60636499
6-Methyl-2-(piperidin-2-ylmethyl)pyridazin-3-one
CID 62922517
2-(2,2-Dimethylpropyl)-6-methylpyridazin-3-one
CID 89850535
N,1-diethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 121066863
6-[1-(3-Methylbutylamino)propyl]-2-propylpyridazin-3-one
CID 156423812
2-(3-Aminopropyl)-6-methyl-2,3-dihydropyridazin-3-one
CID 13103486
2-(4-Aminobutyl)-6-methylpyridazin-3-one
CID 13103487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one (CID 55155881) is 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CCNCCC(C)(C)C)n1.
What is the InChIKey of 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one?
The InChIKey is AKHCOMZKELHNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11-5-6-12(17)16(15-11)10-9-14-8-7-13(2,3)4/h5-6,14H,7-10H2,1-4H3.
What are the key properties of 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one?
2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one has a molecular weight of 237.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutylamino)ethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 55155881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).