4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine

C12H23NO2 — CID 106665881

IUPAC4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine
SMILESCOC(C)(C)CCOCC1=CCNCC1
InChIInChI=1S/C12H23NO2/c1-12(2,14-3)6-9-15-10-11-4-7-13-8-5-11/h4,13H,5-10H2,1-3H3
InChIKeyJCCOAJWPSPVKKH-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.74
Rot. Bonds6

About 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine

4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine (PubChem CID 106665881) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine
PubChem CID106665881
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine
SMILESCOC(C)(C)CCOCC1=CCNCC1
InChIInChI=1S/C12H23NO2/c1-12(2,14-3)6-9-15-10-11-4-7-13-8-5-11/h4,13H,5-10H2,1-3H3
InChIKeyJCCOAJWPSPVKKH-UHFFFAOYSA-N
XLogP1.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.74
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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Related Compounds

4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
CID 143543963
4-[(3,4-Dimethyl-1,2,3,6-tetrahydropyridin-6-yl)oxy]-2-methylbutan-2-ol
CID 144179045
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716253
5-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716601
4-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716602
4-(Pentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 102982177
4-[2-(3-Methoxypropoxy)ethoxymethyl]-1,2,3,6-tetrahydropyridine
CID 103178000
4-(2-Methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
CID 103283983
4-[3-(2-Methoxyethoxy)propoxymethyl]-1,2,3,6-tetrahydropyridine
CID 103402879
4-(1-Ethoxypropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 103488712

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine (CID 106665881) is 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine is COC(C)(C)CCOCC1=CCNCC1.
What is the InChIKey of 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is JCCOAJWPSPVKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,14-3)6-9-15-10-11-4-7-13-8-5-11/h4,13H,5-10H2,1-3H3.
What are the key properties of 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine?
4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 213.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-methylbutoxy)methyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 106665881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).