N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine

C18H31NO — CID 79894821

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine
SMILESC1=C(CCNC2CCOC3(CCCCC3)C2)CCCC1
InChIInChI=1S/C18H31NO/c1-3-7-16(8-4-1)9-13-19-17-10-14-20-18(15-17)11-5-2-6-12-18/h7,17,19H,1-6,8-15H2
InChIKeyXEZUQLKLANSTCH-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.35
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine

N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine (PubChem CID 79894821) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine
PubChem CID79894821
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine
SMILESC1=C(CCNC2CCOC3(CCCCC3)C2)CCCC1
InChIInChI=1S/C18H31NO/c1-3-7-16(8-4-1)9-13-19-17-10-14-20-18(15-17)11-5-2-6-12-18/h7,17,19H,1-6,8-15H2
InChIKeyXEZUQLKLANSTCH-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.35
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]-1-oxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine (CID 79894821) is N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine is C1=C(CCNC2CCOC3(CCCCC3)C2)CCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine?
The InChIKey is XEZUQLKLANSTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-3-7-16(8-4-1)9-13-19-17-10-14-20-18(15-17)11-5-2-6-12-18/h7,17,19H,1-6,8-15H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine has a molecular weight of 277.45 g/mol, XLogP of 4.35, 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]-1-oxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79894821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).