3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one

C12H17N3O — CID 116558468

IUPAC3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one
SMILESCC(N)(C(=O)Cc1cnccc1N)C1CC1
InChIInChI=1S/C12H17N3O/c1-12(14,9-2-3-9)11(16)6-8-7-15-5-4-10(8)13/h4-5,7,9H,2-3,6,14H2,1H3,(H2,13,15)
InChIKeyMNXDWAQNJFBWTQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.90
Rot. Bonds4

About 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one

3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one (PubChem CID 116558468) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one
PubChem CID116558468
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one
SMILESCC(N)(C(=O)Cc1cnccc1N)C1CC1
InChIInChI=1S/C12H17N3O/c1-12(14,9-2-3-9)11(16)6-8-7-15-5-4-10(8)13/h4-5,7,9H,2-3,6,14H2,1H3,(H2,13,15)
InChIKeyMNXDWAQNJFBWTQ-UHFFFAOYSA-N
XLogP0.90
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 448042
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CID 648906
2-(4-Amino-2,3-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide
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4-(1-aminoethyl)-N-pyridin-4-yl-1-cyclohexanecarboxamide
CID 5711
2-(4-Aminopyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 2831568
3-phenyl-N-pyridin-4-ylpropanamide
CID 814775
(2R)-2-Phenyl-N-pyridin-4-ylbutanamide
CID 670006
2-(4-methylphenyl)-N-4-pyridinylacetamide
CID 889237
2-phenyl-N-4-pyridinylcyclopropanecarboxamide
CID 2933570
N-(4-butylphenyl)-2-(pyridin-3-yl)cyclopropane-1-carboxamide
CID 47084288
trans-(1S,2S)-N-[4-[2-(propanoylamino)propan-2-yl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 145966402

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one?
The IUPAC name of 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one (CID 116558468) is 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one.
What is the SMILES notation for 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one?
The canonical SMILES for 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one is CC(N)(C(=O)Cc1cnccc1N)C1CC1.
What is the InChIKey of 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one?
The InChIKey is MNXDWAQNJFBWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(14,9-2-3-9)11(16)6-8-7-15-5-4-10(8)13/h4-5,7,9H,2-3,6,14H2,1H3,(H2,13,15).
What are the key properties of 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one?
3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one is sourced from PubChem (CID 116558468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).