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

C12H23NO — CID 114404543

IUPAC4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)CCCOCC1=CCNCC1
InChIInChI=1S/C12H23NO/c1-11(2)4-3-9-14-10-12-5-7-13-8-6-12/h5,11,13H,3-4,6-10H2,1-2H3
InChIKeyLQYDITCYPDRHCV-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds6

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

4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404543) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404543
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)CCCOCC1=CCNCC1
InChIInChI=1S/C12H23NO/c1-11(2)4-3-9-14-10-12-5-7-13-8-6-12/h5,11,13H,3-4,6-10H2,1-2H3
InChIKeyLQYDITCYPDRHCV-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
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)-1,2,3,6-tetrahydropyridine
CID 14442217
N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
CID 143543963
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine
CID 79328762
(2Z)-N-(2-methylpropyl)-2-(oxan-3-ylmethylidene)butan-1-amine
CID 79329017
(2Z)-N-ethyl-2-(oxan-3-ylmethylidene)butan-1-amine
CID 79329984
N-(2-methylpropyl)-2-(oxan-4-ylmethylidene)butan-1-amine
CID 79330143
N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine
CID 79330203
(2Z)-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine
CID 79330339
(2Z)-N-ethyl-3-methyl-2-(oxan-3-ylmethylidene)butan-1-amine
CID 79338702
N-ethyl-3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine
CID 79338892
(2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine
CID 79338896

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404543) is 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine is CC(C)CCCOCC1=CCNCC1.
What is the InChIKey of 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is LQYDITCYPDRHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-11(2)4-3-9-14-10-12-5-7-13-8-6-12/h5,11,13H,3-4,6-10H2,1-2H3.
What are the key properties of 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).