1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one

C10H15N3O — CID 116555762

IUPAC1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)c1cccnc1N
InChIInChI=1S/C10H15N3O/c1-12-6-3-5-9(14)8-4-2-7-13-10(8)11/h2,4,7,12H,3,5-6H2,1H3,(H2,11,13)
InChIKeyYEEWEHGNZASWKT-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.85
Rot. Bonds5

About 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one

1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one (PubChem CID 116555762) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one
PubChem CID116555762
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)c1cccnc1N
InChIInChI=1S/C10H15N3O/c1-12-6-3-5-9(14)8-4-2-7-13-10(8)11/h2,4,7,12H,3,5-6H2,1H3,(H2,11,13)
InChIKeyYEEWEHGNZASWKT-UHFFFAOYSA-N
XLogP0.85
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one (CID 116555762) is 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one is CNCCCC(=O)c1cccnc1N.
What is the InChIKey of 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one?
The InChIKey is YEEWEHGNZASWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-12-6-3-5-9(14)8-4-2-7-13-10(8)11/h2,4,7,12H,3,5-6H2,1H3,(H2,11,13).
What are the key properties of 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one?
1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one has a molecular weight of 193.25 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-pyridinyl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 116555762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).