6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane

C18H30N2 — CID 104592186

IUPAC6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane
SMILESCCC1CCN(CC(C)c2ccccc2)CC(C)CN1
InChIInChI=1S/C18H30N2/c1-4-18-10-11-20(13-15(2)12-19-18)14-16(3)17-8-6-5-7-9-17/h5-9,15-16,18-19H,4,10-14H2,1-3H3
InChIKeyBUHQCHJQMDLMGU-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.50
Rot. Bonds4

About 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane

6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane (PubChem CID 104592186) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane.

Molecular Properties

Compound Name6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane
PubChem CID104592186
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane
SMILESCCC1CCN(CC(C)c2ccccc2)CC(C)CN1
InChIInChI=1S/C18H30N2/c1-4-18-10-11-20(13-15(2)12-19-18)14-16(3)17-8-6-5-7-9-17/h5-9,15-16,18-19H,4,10-14H2,1-3H3
InChIKeyBUHQCHJQMDLMGU-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyclopropylpropyl)-6-ethyl-3-methyl-1,5-diazocane
CID 113476176
3-methyl-1-(2-phenylpropyl)piperazine
CID 65416584
3-ethyl-1-(2-phenylpropyl)piperidin-4-amine
CID 81456838
3-methyl-1-(2-phenylpropyl)piperidin-4-amine
CID 79879108
2,5-diethyl-1-(2-phenylpropyl)piperazine
CID 64977923
1-(2,2-diphenylethyl)-3-methylpyrrolidine
CID 22949855
(3R)-1-[(2S)-2-phenylpropyl]pyrrolidine-3-carboxylic acid
CID 129413679
N-[[1-(2-phenylpropyl)pyrrolidin-3-yl]methyl]ethanamine
CID 113430223
N-methyl-1-(2-phenylpropyl)piperidin-3-amine
CID 55086340
2-ethyl-1-(2-phenylpropyl)-5-propylpiperazine
CID 104592373
1-(2-phenylpropyl)-3-pyrrolidin-2-ylpiperidine
CID 61101148
3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
CID 104592353

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane?
The IUPAC name of 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane (CID 104592186) is 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane.
What is the SMILES notation for 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane?
The canonical SMILES for 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane is CCC1CCN(CC(C)c2ccccc2)CC(C)CN1.
What is the InChIKey of 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane?
The InChIKey is BUHQCHJQMDLMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-18-10-11-20(13-15(2)12-19-18)14-16(3)17-8-6-5-7-9-17/h5-9,15-16,18-19H,4,10-14H2,1-3H3.
What are the key properties of 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane?
6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane has a molecular weight of 274.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methyl-1-(2-phenylpropyl)-1,5-diazocane is sourced from PubChem (CID 104592186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).