1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one

C12H14N2O — CID 116602000

IUPAC1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccnc(CN)c1
InChIInChI=1S/C12H14N2O/c1-2-3-4-5-12(15)10-6-7-14-11(8-10)9-13/h6-8H,4-5,9,13H2,1H3
InChIKeyRJHHORHOBKQDGH-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.53
Rot. Bonds4

About 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one

1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one (PubChem CID 116602000) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one
PubChem CID116602000
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccnc(CN)c1
InChIInChI=1S/C12H14N2O/c1-2-3-4-5-12(15)10-6-7-14-11(8-10)9-13/h6-8H,4-5,9,13H2,1H3
InChIKeyRJHHORHOBKQDGH-UHFFFAOYSA-N
XLogP1.53
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone
CID 47289
4-Benzoylpyridine
CID 26731
3-Acetyl-6-methylpyridine
CID 95292
2-Acetyl-4-methylpyridine
CID 564760
Bupicomide
CID 31447
Kdoam-25
CID 91810435
1-(4-Pyridinyl)-1-propanone
CID 74343
1-(Pyridin-3-yl)butan-1-one
CID 459502
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
2-Ethylisonicotinamide
CID 76905
2-Acetyl-4-isopropenylpyridine
CID 529344
2-Acetyl-4-isopropylpyridine
CID 529345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one (CID 116602000) is 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one is CC#CCCC(=O)c1ccnc(CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one?
The InChIKey is RJHHORHOBKQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-3-4-5-12(15)10-6-7-14-11(8-10)9-13/h6-8H,4-5,9,13H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one?
1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one has a molecular weight of 202.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one is sourced from PubChem (CID 116602000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).