1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane

C16H26N2 — CID 117014650

IUPAC1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane
SMILESCCc1ccc(N2CCCNC(C)(C)CC2)cc1
InChIInChI=1S/C16H26N2/c1-4-14-6-8-15(9-7-14)18-12-5-11-17-16(2,3)10-13-18/h6-9,17H,4-5,10-13H2,1-3H3
InChIKeyBEYJVGPPGMNTQG-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.22
Rot. Bonds2

About 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane

1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane (PubChem CID 117014650) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane
PubChem CID117014650
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane
SMILESCCc1ccc(N2CCCNC(C)(C)CC2)cc1
InChIInChI=1S/C16H26N2/c1-4-14-6-8-15(9-7-14)18-12-5-11-17-16(2,3)10-13-18/h6-9,17H,4-5,10-13H2,1-3H3
InChIKeyBEYJVGPPGMNTQG-UHFFFAOYSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane?
The IUPAC name of 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane (CID 117014650) is 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane.
What is the SMILES notation for 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane?
The canonical SMILES for 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane is CCc1ccc(N2CCCNC(C)(C)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane?
The InChIKey is BEYJVGPPGMNTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-14-6-8-15(9-7-14)18-12-5-11-17-16(2,3)10-13-18/h6-9,17H,4-5,10-13H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane?
1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane has a molecular weight of 246.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane is sourced from PubChem (CID 117014650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).