1-amino-4-pyridin-3-ylbutan-2-one

C9H12N2O — CID 82414894

IUPAC1-amino-4-pyridin-3-ylbutan-2-one
SMILESNCC(=O)CCc1cccnc1
InChIInChI=1S/C9H12N2O/c10-6-9(12)4-3-8-2-1-5-11-7-8/h1-2,5,7H,3-4,6,10H2
InChIKeyNMZXZGSKDOFJOU-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.54
Rot. Bonds4

About 1-amino-4-pyridin-3-ylbutan-2-one

1-amino-4-pyridin-3-ylbutan-2-one (PubChem CID 82414894) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-amino-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-amino-4-pyridin-3-ylbutan-2-one
PubChem CID82414894
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-amino-4-pyridin-3-ylbutan-2-one
SMILESNCC(=O)CCc1cccnc1
InChIInChI=1S/C9H12N2O/c10-6-9(12)4-3-8-2-1-5-11-7-8/h1-2,5,7H,3-4,6,10H2
InChIKeyNMZXZGSKDOFJOU-UHFFFAOYSA-N
XLogP0.54
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
1-pyridin-3-ylhept-6-yn-3-one
CID 105100705
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
5-methyl-1-pyridin-3-ylheptan-3-one
CID 105091617
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
4-(3-aminophenyl)-1-pyridin-3-ylbutan-2-one
CID 116603391

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-amino-4-pyridin-3-ylbutan-2-one (CID 82414894) is 1-amino-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-amino-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-amino-4-pyridin-3-ylbutan-2-one is NCC(=O)CCc1cccnc1.
What is the InChIKey of 1-amino-4-pyridin-3-ylbutan-2-one?
The InChIKey is NMZXZGSKDOFJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-6-9(12)4-3-8-2-1-5-11-7-8/h1-2,5,7H,3-4,6,10H2.
What are the key properties of 1-amino-4-pyridin-3-ylbutan-2-one?
1-amino-4-pyridin-3-ylbutan-2-one has a molecular weight of 164.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 82414894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).