3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one

C9H16N2O2 — CID 106113957

IUPAC3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one
SMILESCOC(CN)C(=O)N1CC=CCC1
InChIInChI=1S/C9H16N2O2/c1-13-8(7-10)9(12)11-5-3-2-4-6-11/h2-3,8H,4-7,10H2,1H3
InChIKeyBREJMJGOGPGCSK-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.25
Rot. Bonds3

About 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one

3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one (PubChem CID 106113957) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one
PubChem CID106113957
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one
SMILESCOC(CN)C(=O)N1CC=CCC1
InChIInChI=1S/C9H16N2O2/c1-13-8(7-10)9(12)11-5-3-2-4-6-11/h2-3,8H,4-7,10H2,1H3
InChIKeyBREJMJGOGPGCSK-UHFFFAOYSA-N
XLogP-0.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one?
The IUPAC name of 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one (CID 106113957) is 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one?
The canonical SMILES for 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one is COC(CN)C(=O)N1CC=CCC1.
What is the InChIKey of 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one?
The InChIKey is BREJMJGOGPGCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-13-8(7-10)9(12)11-5-3-2-4-6-11/h2-3,8H,4-7,10H2,1H3.
What are the key properties of 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one?
3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one has a molecular weight of 184.24 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 106113957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).