3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine

C18H27NO — CID 107669428

IUPAC3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine
SMILESCCC(C)c1ccc(OC2CC(N)C23CCCC3)cc1
InChIInChI=1S/C18H27NO/c1-3-13(2)14-6-8-15(9-7-14)20-17-12-16(19)18(17)10-4-5-11-18/h6-9,13,16-17H,3-5,10-12,19H2,1-2H3
InChIKeyZWEOECCDSLNBNF-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.24
Rot. Bonds4

About 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine

3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine (PubChem CID 107669428) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine
PubChem CID107669428
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine
SMILESCCC(C)c1ccc(OC2CC(N)C23CCCC3)cc1
InChIInChI=1S/C18H27NO/c1-3-13(2)14-6-8-15(9-7-14)20-17-12-16(19)18(17)10-4-5-11-18/h6-9,13,16-17H,3-5,10-12,19H2,1-2H3
InChIKeyZWEOECCDSLNBNF-UHFFFAOYSA-N
XLogP4.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine?
The IUPAC name of 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine (CID 107669428) is 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine is CCC(C)c1ccc(OC2CC(N)C23CCCC3)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine?
The InChIKey is ZWEOECCDSLNBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-13(2)14-6-8-15(9-7-14)20-17-12-16(19)18(17)10-4-5-11-18/h6-9,13,16-17H,3-5,10-12,19H2,1-2H3.
What are the key properties of 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine?
3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenoxy)spiro[3.4]octan-1-amine is sourced from PubChem (CID 107669428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).