1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone

C11H16N2O2 — CID 116601901

IUPAC1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone
SMILESCCCOCC(=O)c1ccnc(CN)c1
InChIInChI=1S/C11H16N2O2/c1-2-5-15-8-11(14)9-3-4-13-10(6-9)7-12/h3-4,6H,2,5,7-8,12H2,1H3
InChIKeyVUFWRHSMHLIEEE-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.15
Rot. Bonds6

About 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone

1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone (PubChem CID 116601901) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone
PubChem CID116601901
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone
SMILESCCCOCC(=O)c1ccnc(CN)c1
InChIInChI=1S/C11H16N2O2/c1-2-5-15-8-11(14)9-3-4-13-10(6-9)7-12/h3-4,6H,2,5,7-8,12H2,1H3
InChIKeyVUFWRHSMHLIEEE-UHFFFAOYSA-N
XLogP1.15
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
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-(aminomethyl)-4-pyridinyl]-2-propoxyethanone?
The IUPAC name of 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone (CID 116601901) is 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone?
The canonical SMILES for 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone is CCCOCC(=O)c1ccnc(CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone?
The InChIKey is VUFWRHSMHLIEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-5-15-8-11(14)9-3-4-13-10(6-9)7-12/h3-4,6H,2,5,7-8,12H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone?
1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone has a molecular weight of 208.26 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone is sourced from PubChem (CID 116601901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).