N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine

C21H39NO — CID 19040158

IUPACN-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine
SMILESCC(C)(C)C1CCC2(CC1)CC(CCNC1CCCCC1)CO2
InChIInChI=1S/C21H39NO/c1-20(2,3)18-9-12-21(13-10-18)15-17(16-23-21)11-14-22-19-7-5-4-6-8-19/h17-19,22H,4-16H2,1-3H3
InChIKeyRQLRDWCMRHHDAO-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.31
Rot. Bonds4

About N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine

N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine (PubChem CID 19040158) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine
PubChem CID19040158
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC NameN-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine
SMILESCC(C)(C)C1CCC2(CC1)CC(CCNC1CCCCC1)CO2
InChIInChI=1S/C21H39NO/c1-20(2,3)18-9-12-21(13-10-18)15-17(16-23-21)11-14-22-19-7-5-4-6-8-19/h17-19,22H,4-16H2,1-3H3
InChIKeyRQLRDWCMRHHDAO-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine?
The IUPAC name of N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine (CID 19040158) is N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine?
The canonical SMILES for N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine is CC(C)(C)C1CCC2(CC1)CC(CCNC1CCCCC1)CO2.
What is the InChIKey of N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine?
The InChIKey is RQLRDWCMRHHDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-20(2,3)18-9-12-21(13-10-18)15-17(16-23-21)11-14-22-19-7-5-4-6-8-19/h17-19,22H,4-16H2,1-3H3.
What are the key properties of N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine?
N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine has a molecular weight of 321.55 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)ethyl]cyclohexanamine is sourced from PubChem (CID 19040158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).