1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane

C18H26O — CID 71175039

IUPAC1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane
SMILESCCC(C)c1ccc(OCC23CCC(CC2)C3)cc1
InChIInChI=1S/C18H26O/c1-3-14(2)16-4-6-17(7-5-16)19-13-18-10-8-15(12-18)9-11-18/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyMLNRLCWXESHEMB-UHFFFAOYSA-N
MW258.41 g/mol
LogP5.16
Rot. Bonds5

About 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane

1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane (PubChem CID 71175039) has the molecular formula C18H26O and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane
PubChem CID71175039
Molecular FormulaC18H26O
Molecular Weight258.41 g/mol
Exact Mass258.20
IUPAC Name1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane
SMILESCCC(C)c1ccc(OCC23CCC(CC2)C3)cc1
InChIInChI=1S/C18H26O/c1-3-14(2)16-4-6-17(7-5-16)19-13-18-10-8-15(12-18)9-11-18/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyMLNRLCWXESHEMB-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butan-2-yl-4-(2-cyclopropyloxyethoxy)benzene
CID 166703301
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107668992
2-(4-butan-2-ylphenoxy)-N-(cyclopropylmethyl)ethanamine
CID 107668609
[5-[(4-butan-2-ylphenoxy)methyl]oxolan-2-yl]methanamine
CID 107668362
(4-butan-2-ylphenyl)-(2,2-dimethylcyclopentyl)methanamine
CID 107177011
2-(4-butan-2-ylphenoxy)-1-(oxolan-3-yl)ethanamine
CID 107664229
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 71175045
3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine
CID 107669428
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane (CID 71175039) is 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane is CCC(C)c1ccc(OCC23CCC(CC2)C3)cc1.
What is the InChIKey of 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane?
The InChIKey is MLNRLCWXESHEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-3-14(2)16-4-6-17(7-5-16)19-13-18-10-8-15(12-18)9-11-18/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane?
1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane has a molecular weight of 258.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 71175039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).