8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine

C20H39NO — CID 19040152

IUPAC8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine
SMILESCCCC(CCC)NC1COC2(CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C20H39NO/c1-6-8-17(9-7-2)21-18-14-20(22-15-18)12-10-16(11-13-20)19(3,4)5/h16-18,21H,6-15H2,1-5H3
InChIKeyXZXJTVZEQGFQAT-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.31
Rot. Bonds6

About 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine

8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine (PubChem CID 19040152) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine
PubChem CID19040152
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine
SMILESCCCC(CCC)NC1COC2(CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C20H39NO/c1-6-8-17(9-7-2)21-18-14-20(22-15-18)12-10-16(11-13-20)19(3,4)5/h16-18,21H,6-15H2,1-5H3
InChIKeyXZXJTVZEQGFQAT-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine?
The IUPAC name of 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine (CID 19040152) is 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine.
What is the SMILES notation for 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine?
The canonical SMILES for 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine is CCCC(CCC)NC1COC2(CCC(C(C)(C)C)CC2)C1.
What is the InChIKey of 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine?
The InChIKey is XZXJTVZEQGFQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO/c1-6-8-17(9-7-2)21-18-14-20(22-15-18)12-10-16(11-13-20)19(3,4)5/h16-18,21H,6-15H2,1-5H3.
What are the key properties of 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine?
8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine has a molecular weight of 309.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-N-heptan-4-yl-1-oxaspiro[4.5]decan-3-amine is sourced from PubChem (CID 19040152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).