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

C12H22N2O2 — CID 114409681

IUPAC4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
SMILESCOCC1=CCN(C(=O)CC(C)CN)CC1
InChIInChI=1S/C12H22N2O2/c1-10(8-13)7-12(15)14-5-3-11(4-6-14)9-16-2/h3,10H,4-9,13H2,1-2H3
InChIKeyPJWFQXKUEQEQKD-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.78
Rot. Bonds5

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

4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one (PubChem CID 114409681) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
PubChem CID114409681
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
SMILESCOCC1=CCN(C(=O)CC(C)CN)CC1
InChIInChI=1S/C12H22N2O2/c1-10(8-13)7-12(15)14-5-3-11(4-6-14)9-16-2/h3,10H,4-9,13H2,1-2H3
InChIKeyPJWFQXKUEQEQKD-UHFFFAOYSA-N
XLogP0.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.78
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 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one (CID 114409681) is 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one is COCC1=CCN(C(=O)CC(C)CN)CC1.
What is the InChIKey of 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The InChIKey is PJWFQXKUEQEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(8-13)7-12(15)14-5-3-11(4-6-14)9-16-2/h3,10H,4-9,13H2,1-2H3.
What are the key properties of 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 114409681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).