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

C9H13N3O — CID 116556036

IUPAC3-amino-1-(2-amino-3-pyridinyl)butan-1-one
SMILESCC(N)CC(=O)c1cccnc1N
InChIInChI=1S/C9H13N3O/c1-6(10)5-8(13)7-3-2-4-12-9(7)11/h2-4,6H,5,10H2,1H3,(H2,11,12)
InChIKeyFKCUHXNPWAUGPT-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.58
Rot. Bonds3

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

3-amino-1-(2-amino-3-pyridinyl)butan-1-one (PubChem CID 116556036) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-amino-1-(2-amino-3-pyridinyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-amino-3-pyridinyl)butan-1-one
PubChem CID116556036
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-amino-1-(2-amino-3-pyridinyl)butan-1-one
SMILESCC(N)CC(=O)c1cccnc1N
InChIInChI=1S/C9H13N3O/c1-6(10)5-8(13)7-3-2-4-12-9(7)11/h2-4,6H,5,10H2,1H3,(H2,11,12)
InChIKeyFKCUHXNPWAUGPT-UHFFFAOYSA-N
XLogP0.58
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-3-pyridinyl)-2-chloroethanone
CID 88729887
1-(2-amino-3-pyridinyl)-2-hydroxy-3-methylbutan-1-one
CID 103455369
2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
CID 23405622
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
1-(2-amino-3-pyridinyl)-3-ethylpent-2-en-1-one
CID 103458902
2-aminopyridine-3-carboxylate
CID 4116530
2-amino-N-tert-butylpyridine-3-carboxamide
CID 59768561
2-amino-N-(2-methylbutyl)pyridine-3-carboxamide
CID 62692946
2-amino-N-methyl-N-(3-methylbutyl)pyridine-3-carboxamide
CID 62185668
2-amino-N-methyl-N-(4-methylpentan-2-yl)pyridine-3-carboxamide
CID 62058999
2-amino-1-(2-amino-3-pyridinyl)pent-4-en-1-one
CID 116607098
2-amino-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 62073972

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-amino-3-pyridinyl)butan-1-one?
The IUPAC name of 3-amino-1-(2-amino-3-pyridinyl)butan-1-one (CID 116556036) is 3-amino-1-(2-amino-3-pyridinyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(2-amino-3-pyridinyl)butan-1-one?
The canonical SMILES for 3-amino-1-(2-amino-3-pyridinyl)butan-1-one is CC(N)CC(=O)c1cccnc1N.
What is the InChIKey of 3-amino-1-(2-amino-3-pyridinyl)butan-1-one?
The InChIKey is FKCUHXNPWAUGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6(10)5-8(13)7-3-2-4-12-9(7)11/h2-4,6H,5,10H2,1H3,(H2,11,12).
What are the key properties of 3-amino-1-(2-amino-3-pyridinyl)butan-1-one?
3-amino-1-(2-amino-3-pyridinyl)butan-1-one has a molecular weight of 179.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-amino-3-pyridinyl)butan-1-one is sourced from PubChem (CID 116556036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).