1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane

C16H26N2O — CID 117014837

IUPAC1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane
SMILESCCOc1ccccc1N1CCCNCCC1(C)C
InChIInChI=1S/C16H26N2O/c1-4-19-15-9-6-5-8-14(15)18-13-7-11-17-12-10-16(18,2)3/h5-6,8-9,17H,4,7,10-13H2,1-3H3
InChIKeyVFVOPVHBMXMKFF-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.05
Rot. Bonds3

About 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane

1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane (PubChem CID 117014837) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane
PubChem CID117014837
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane
SMILESCCOc1ccccc1N1CCCNCCC1(C)C
InChIInChI=1S/C16H26N2O/c1-4-19-15-9-6-5-8-14(15)18-13-7-11-17-12-10-16(18,2)3/h5-6,8-9,17H,4,7,10-13H2,1-3H3
InChIKeyVFVOPVHBMXMKFF-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 97454697
[1-(2-ethoxyphenyl)-6,6-dimethylpiperidin-3-yl]methanamine
CID 117021543
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1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
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2-(2-ethoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 117003016
1-(2-ethoxyphenyl)-4-methyl-1,5-diazocane
CID 54973542
1-(2-ethoxyphenyl)-2-propanoylpyrrolidine-2-carboxamide
CID 137351433
(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane?
The IUPAC name of 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane (CID 117014837) is 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane.
What is the SMILES notation for 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane?
The canonical SMILES for 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane is CCOc1ccccc1N1CCCNCCC1(C)C.
What is the InChIKey of 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane?
The InChIKey is VFVOPVHBMXMKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-19-15-9-6-5-8-14(15)18-13-7-11-17-12-10-16(18,2)3/h5-6,8-9,17H,4,7,10-13H2,1-3H3.
What are the key properties of 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane?
1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane has a molecular weight of 262.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-2,2-dimethyl-1,5-diazocane is sourced from PubChem (CID 117014837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).