2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one

C13H24N2O2 — CID 114459872

IUPAC2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one
SMILESCOCC(N)C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)10-5-7-15(8-6-10)12(16)11(14)9-17-4/h5,11H,6-9,14H2,1-4H3
InChIKeyOIXAUBQMBAQTPB-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.16
Rot. Bonds3

About 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one

2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one (PubChem CID 114459872) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one
PubChem CID114459872
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one
SMILESCOCC(N)C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)10-5-7-15(8-6-10)12(16)11(14)9-17-4/h5,11H,6-9,14H2,1-4H3
InChIKeyOIXAUBQMBAQTPB-UHFFFAOYSA-N
XLogP1.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.16
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 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one?
The IUPAC name of 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one (CID 114459872) is 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one.
What is the SMILES notation for 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one?
The canonical SMILES for 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one is COCC(N)C(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one?
The InChIKey is OIXAUBQMBAQTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)10-5-7-15(8-6-10)12(16)11(14)9-17-4/h5,11H,6-9,14H2,1-4H3.
What are the key properties of 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one?
2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxypropan-1-one is sourced from PubChem (CID 114459872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).