4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine

C16H23NO — CID 107665184

IUPAC4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine
SMILESCCC(C)c1ccc(OCC2=CCNCC2)cc1
InChIInChI=1S/C16H23NO/c1-3-13(2)15-4-6-16(7-5-15)18-12-14-8-10-17-11-9-14/h4-8,13,17H,3,9-12H2,1-2H3
InChIKeyLCMHTXNQYHIYRB-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.50
Rot. Bonds5

About 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine

4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine (PubChem CID 107665184) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine
PubChem CID107665184
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine
SMILESCCC(C)c1ccc(OCC2=CCNCC2)cc1
InChIInChI=1S/C16H23NO/c1-3-13(2)15-4-6-16(7-5-15)18-12-14-8-10-17-11-9-14/h4-8,13,17H,3,9-12H2,1-2H3
InChIKeyLCMHTXNQYHIYRB-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
(3R)-3-[[4-[(2R)-butan-2-yl]phenoxy]methyl]piperidine
CID 26190819
4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
CID 107664941
1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene
CID 139652394
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163
3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 113219733
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
6-[(4-butan-2-ylphenoxy)methyl]-N-methylpyridin-2-amine
CID 107668066

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine (CID 107665184) is 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine is CCC(C)c1ccc(OCC2=CCNCC2)cc1.
What is the InChIKey of 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is LCMHTXNQYHIYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-13(2)15-4-6-16(7-5-15)18-12-14-8-10-17-11-9-14/h4-8,13,17H,3,9-12H2,1-2H3.
What are the key properties of 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine?
4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 245.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylphenoxy)methyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 107665184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).