4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine

C12H23NO2 — CID 114404534

IUPAC4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCOCCOCC1=CCNCC1
InChIInChI=1S/C12H23NO2/c1-2-3-8-14-9-10-15-11-12-4-6-13-7-5-12/h4,13H,2-3,5-11H2,1H3
InChIKeyYPLAKOLTQVYZCT-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.74
Rot. Bonds8

About 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine

4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404534) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404534
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCOCCOCC1=CCNCC1
InChIInChI=1S/C12H23NO2/c1-2-3-8-14-9-10-15-11-12-4-6-13-7-5-12/h4,13H,2-3,5-11H2,1H3
InChIKeyYPLAKOLTQVYZCT-UHFFFAOYSA-N
XLogP1.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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 hydrochloride
CID 75481406
4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
4-(2,2,2-Trifluoroethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404454
4-(2,2-Difluoroethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404638
4-(4,4,4-Trifluorobutoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404639
4-(3,3,3-Trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404641
1-(3,6-dihydro-2H-pyran-4-yl)-N-methylmethanamine
CID 130900413
N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
CID 143543963
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
Methoxy(1,2,3,6-tetrahydropyridin-4-yl)methanamine
CID 163951235
5-ethoxy-4-methyl-N-propylpent-3-en-1-amine
CID 79597967
4-methyl-5-propoxy-N-propylpent-3-en-1-amine
CID 79598097

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404534) is 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine is CCCCOCCOCC1=CCNCC1.
What is the InChIKey of 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is YPLAKOLTQVYZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-3-8-14-9-10-15-11-12-4-6-13-7-5-12/h4,13H,2-3,5-11H2,1H3.
What are the key properties of 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 213.32 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).