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

C9H17NO — CID 114404558

IUPAC4-(propoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCOCC1=CCNCC1
InChIInChI=1S/C9H17NO/c1-2-7-11-8-9-3-5-10-6-4-9/h3,10H,2,4-8H2,1H3
InChIKeyPBCOSIZOYFHSOI-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.33
Rot. Bonds4

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

4-(propoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404558) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(propoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404558
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name4-(propoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCOCC1=CCNCC1
InChIInChI=1S/C9H17NO/c1-2-7-11-8-9-3-5-10-6-4-9/h3,10H,2,4-8H2,1H3
InChIKeyPBCOSIZOYFHSOI-UHFFFAOYSA-N
XLogP1.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-1,2,3,6-tetrahydropyridine
CID 14442212
4-(ethoxymethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 14442213
1-methyl-4-(propoxymethyl)-3,6-dihydro-2H-pyridine
CID 14442218
4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine hydrochloride
CID 75481406
4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 102722363
4-(2,2,2-Trifluoroethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404454
4-(1,1,1-Trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404624
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
2,2,2-trifluoro-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]ethanamine
CID 114411090

Frequently Asked Questions

What is the IUPAC name of 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404558) is 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine is CCCOCC1=CCNCC1.
What is the InChIKey of 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is PBCOSIZOYFHSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-2-7-11-8-9-3-5-10-6-4-9/h3,10H,2,4-8H2,1H3.
What are the key properties of 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(propoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 155.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).