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

C13H25NO — CID 114404539

IUPAC4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCCCOCC1=CCNCC1
InChIInChI=1S/C13H25NO/c1-2-3-4-5-6-11-15-12-13-7-9-14-10-8-13/h7,14H,2-6,8-12H2,1H3
InChIKeyWMBRHTQRRLQKBP-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.89
Rot. Bonds8

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

4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404539) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404539
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCCCOCC1=CCNCC1
InChIInChI=1S/C13H25NO/c1-2-3-4-5-6-11-15-12-13-7-9-14-10-8-13/h7,14H,2-6,8-12H2,1H3
InChIKeyWMBRHTQRRLQKBP-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.89
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-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716253
4-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716602
4-(Pentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 102982177
4-(2-Methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
CID 103283983
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxan-2-yl)ethanamine
CID 103992783
1-(cyclohexen-1-yl)-4-ethoxy-N-propylbutan-1-amine
CID 106657441
1-(cyclohexen-1-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 106657527
7-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-amine
CID 113581631
5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propylpentan-1-amine
CID 113582047
4-(Cyclohexyloxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404451
4-(Cyclopentyloxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404453

Frequently Asked Questions

What is the IUPAC name of 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404539) is 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine is CCCCCCCOCC1=CCNCC1.
What is the InChIKey of 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is WMBRHTQRRLQKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-2-3-4-5-6-11-15-12-13-7-9-14-10-8-13/h7,14H,2-6,8-12H2,1H3.
What are the key properties of 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 211.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).