4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one

C13H23N3O — CID 82443126

IUPAC4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one
SMILESCCC(C)NCc1cc(C(C)C)nn(C)c1=O
InChIInChI=1S/C13H23N3O/c1-6-10(4)14-8-11-7-12(9(2)3)15-16(5)13(11)17/h7,9-10,14H,6,8H2,1-5H3
InChIKeyJYHVZSWBFAEEOE-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.79
Rot. Bonds5

About 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one

4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one (PubChem CID 82443126) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one
PubChem CID82443126
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one
SMILESCCC(C)NCc1cc(C(C)C)nn(C)c1=O
InChIInChI=1S/C13H23N3O/c1-6-10(4)14-8-11-7-12(9(2)3)15-16(5)13(11)17/h7,9-10,14H,6,8H2,1-5H3
InChIKeyJYHVZSWBFAEEOE-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one (CID 82443126) is 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one is CCC(C)NCc1cc(C(C)C)nn(C)c1=O.
What is the InChIKey of 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one?
The InChIKey is JYHVZSWBFAEEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-6-10(4)14-8-11-7-12(9(2)3)15-16(5)13(11)17/h7,9-10,14H,6,8H2,1-5H3.
What are the key properties of 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one?
4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one has a molecular weight of 237.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 82443126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).