N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine

C16H27NO — CID 65294771

IUPACN-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCC2CC=CCC2)C12CCC2
InChIInChI=1S/C16H27NO/c1-2-18-15-11-14(16(15)9-6-10-16)17-12-13-7-4-3-5-8-13/h3-4,13-15,17H,2,5-12H2,1H3
InChIKeyWTNYPTXDDOBNPU-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.28
Rot. Bonds5

About N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine

N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 65294771) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID65294771
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCC2CC=CCC2)C12CCC2
InChIInChI=1S/C16H27NO/c1-2-18-15-11-14(16(15)9-6-10-16)17-12-13-7-4-3-5-8-13/h3-4,13-15,17H,2,5-12H2,1H3
InChIKeyWTNYPTXDDOBNPU-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.28
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-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine (CID 65294771) is N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine is CCOC1CC(NCC2CC=CCC2)C12CCC2.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is WTNYPTXDDOBNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-18-15-11-14(16(15)9-6-10-16)17-12-13-7-4-3-5-8-13/h3-4,13-15,17H,2,5-12H2,1H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine?
N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 65294771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).