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

C11H21NO — CID 114404465

IUPAC4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)CCOCC1=CCNCC1
InChIInChI=1S/C11H21NO/c1-10(2)5-8-13-9-11-3-6-12-7-4-11/h3,10,12H,4-9H2,1-2H3
InChIKeyLBXQRAVUAOJDRL-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.97
Rot. Bonds5

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

4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404465) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404465
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)CCOCC1=CCNCC1
InChIInChI=1S/C11H21NO/c1-10(2)5-8-13-9-11-3-6-12-7-4-11/h3,10,12H,4-9H2,1-2H3
InChIKeyLBXQRAVUAOJDRL-UHFFFAOYSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.97
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-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-(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
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
1,3,3a,4,5,6-Hexahydrofuro[3,4-c]pyridine
CID 158864990

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404465) is 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine is CC(C)CCOCC1=CCNCC1.
What is the InChIKey of 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is LBXQRAVUAOJDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-10(2)5-8-13-9-11-3-6-12-7-4-11/h3,10,12H,4-9H2,1-2H3.
What are the key properties of 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 183.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).