N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine

C16H27NO — CID 79895687

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
SMILESC1=C(CCNC2CCOC3(CCC3)C2)CCCC1
InChIInChI=1S/C16H27NO/c1-2-5-14(6-3-1)7-11-17-15-8-12-18-16(13-15)9-4-10-16/h5,15,17H,1-4,6-13H2
InChIKeyLFUJJKWPAJTOCT-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.57
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine

N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine (PubChem CID 79895687) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
PubChem CID79895687
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
SMILESC1=C(CCNC2CCOC3(CCC3)C2)CCCC1
InChIInChI=1S/C16H27NO/c1-2-5-14(6-3-1)7-11-17-15-8-12-18-16(13-15)9-4-10-16/h5,15,17H,1-4,6-13H2
InChIKeyLFUJJKWPAJTOCT-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine (CID 79895687) is N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine is C1=C(CCNC2CCOC3(CCC3)C2)CCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine?
The InChIKey is LFUJJKWPAJTOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-5-14(6-3-1)7-11-17-15-8-12-18-16(13-15)9-4-10-16/h5,15,17H,1-4,6-13H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine?
N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine has a molecular weight of 249.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine is sourced from PubChem (CID 79895687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).