N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine

C16H29NO — CID 103277910

IUPACN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine
SMILESCCNCC1CCCOC1C1CC(C)=CC(C)C1
InChIInChI=1S/C16H29NO/c1-4-17-11-14-6-5-7-18-16(14)15-9-12(2)8-13(3)10-15/h8,12,14-17H,4-7,9-11H2,1-3H3
InChIKeyXYRAFLZLHIPONR-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.38
Rot. Bonds4

About N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine

N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine (PubChem CID 103277910) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine
PubChem CID103277910
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC NameN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine
SMILESCCNCC1CCCOC1C1CC(C)=CC(C)C1
InChIInChI=1S/C16H29NO/c1-4-17-11-14-6-5-7-18-16(14)15-9-12(2)8-13(3)10-15/h8,12,14-17H,4-7,9-11H2,1-3H3
InChIKeyXYRAFLZLHIPONR-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.38
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-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine (CID 103277910) is N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine is CCNCC1CCCOC1C1CC(C)=CC(C)C1.
What is the InChIKey of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine?
The InChIKey is XYRAFLZLHIPONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-4-17-11-14-6-5-7-18-16(14)15-9-12(2)8-13(3)10-15/h8,12,14-17H,4-7,9-11H2,1-3H3.
What are the key properties of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine?
N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine has a molecular weight of 251.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]ethanamine is sourced from PubChem (CID 103277910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).