4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one

C16H20BrN3O — CID 114435847

IUPAC4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1ccccc1C(C)Nc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C16H20BrN3O/c1-10(2)20-16(21)15(17)14(9-18-20)19-12(4)13-8-6-5-7-11(13)3/h5-10,12,19H,1-4H3
InChIKeyRMTMRXQTMKEXPH-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.07
Rot. Bonds4

About 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114435847) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114435847
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1ccccc1C(C)Nc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C16H20BrN3O/c1-10(2)20-16(21)15(17)14(9-18-20)19-12(4)13-8-6-5-7-11(13)3/h5-10,12,19H,1-4H3
InChIKeyRMTMRXQTMKEXPH-UHFFFAOYSA-N
XLogP4.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114435799
4-bromo-2-propan-2-yl-5-(2-pyridin-2-ylethylamino)pyridazin-3-one
CID 114431069
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114435008
3-bromo-N-[1-(2-methylphenyl)ethyl]pyridin-4-amine
CID 104776934
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-[1-(2-chlorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435807
4-bromo-5-[4-(furan-2-yl)butan-2-ylamino]-2-propan-2-ylpyridazin-3-one
CID 114436028
4-chloro-5-(1-phenylethylamino)-2-propan-2-ylpyridazin-3-one
CID 114431888
4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436307
5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446573
4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433366

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one (CID 114435847) is 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one is Cc1ccccc1C(C)Nc1cnn(C(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is RMTMRXQTMKEXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-10(2)20-16(21)15(17)14(9-18-20)19-12(4)13-8-6-5-7-11(13)3/h5-10,12,19H,1-4H3.
What are the key properties of 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 350.26 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114435847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).