3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C12H22N2O3 — CID 112739079

IUPAC3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOCC1=CCN(C(=O)CCOCCN)CC1
InChIInChI=1S/C12H22N2O3/c1-16-10-11-2-6-14(7-3-11)12(15)4-8-17-9-5-13/h2H,3-10,13H2,1H3
InChIKeyIILWXLIVJPWEJH-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.16
Rot. Bonds7

About 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 112739079) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID112739079
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOCC1=CCN(C(=O)CCOCCN)CC1
InChIInChI=1S/C12H22N2O3/c1-16-10-11-2-6-14(7-3-11)12(15)4-8-17-9-5-13/h2H,3-10,13H2,1H3
InChIKeyIILWXLIVJPWEJH-UHFFFAOYSA-N
XLogP0.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 112739079) is 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is COCC1=CCN(C(=O)CCOCCN)CC1.
What is the InChIKey of 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is IILWXLIVJPWEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-16-10-11-2-6-14(7-3-11)12(15)4-8-17-9-5-13/h2H,3-10,13H2,1H3.
What are the key properties of 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 242.32 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 112739079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).