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

C12H24N2O — CID 114411057

IUPAC4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1CC=C(COC)CC1
InChIInChI=1S/C12H24N2O/c1-13-7-3-4-8-14-9-5-12(6-10-14)11-15-2/h5,13H,3-4,6-11H2,1-2H3
InChIKeyCMSJANNRTKWWKO-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.26
Rot. Bonds7

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

4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine (PubChem CID 114411057) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine
PubChem CID114411057
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1CC=C(COC)CC1
InChIInChI=1S/C12H24N2O/c1-13-7-3-4-8-14-9-5-12(6-10-14)11-15-2/h5,13H,3-4,6-11H2,1-2H3
InChIKeyCMSJANNRTKWWKO-UHFFFAOYSA-N
XLogP1.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine?
The IUPAC name of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine (CID 114411057) is 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine?
The canonical SMILES for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine is CNCCCCN1CC=C(COC)CC1.
What is the InChIKey of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine?
The InChIKey is CMSJANNRTKWWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-13-7-3-4-8-14-9-5-12(6-10-14)11-15-2/h5,13H,3-4,6-11H2,1-2H3.
What are the key properties of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine?
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine has a molecular weight of 212.34 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 114411057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).