3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane

C14H23N3 — CID 54977770

IUPAC3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane
SMILESCC1CNCC(C)CN(Cc2cccnc2)C1
InChIInChI=1S/C14H23N3/c1-12-6-16-7-13(2)10-17(9-12)11-14-4-3-5-15-8-14/h3-5,8,12-13,16H,6-7,9-11H2,1-2H3
InChIKeyADSFYHLVMSCPJI-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.76
Rot. Bonds2

About 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane

3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane (PubChem CID 54977770) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane.

Molecular Properties

Compound Name3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane
PubChem CID54977770
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane
SMILESCC1CNCC(C)CN(Cc2cccnc2)C1
InChIInChI=1S/C14H23N3/c1-12-6-16-7-13(2)10-17(9-12)11-14-4-3-5-15-8-14/h3-5,8,12-13,16H,6-7,9-11H2,1-2H3
InChIKeyADSFYHLVMSCPJI-UHFFFAOYSA-N
XLogP1.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-4-methylpyrrolidin-1-yl)methyl]pyridine
CID 131185945
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
N,N-dimethyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 56895117
1,4-dimethylpiperazine;1,3-dimethylpyrrolidine;1-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 167693775
3-[[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]methyl]pyridine
CID 2911232
1-ethyl-2-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 150931235
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
(2R,6S)-2,6-dimethyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]morpholine
CID 756436
(3R,4R)-1-(pyridin-3-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134709218

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane?
The IUPAC name of 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane (CID 54977770) is 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane.
What is the SMILES notation for 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane?
The canonical SMILES for 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane is CC1CNCC(C)CN(Cc2cccnc2)C1.
What is the InChIKey of 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane?
The InChIKey is ADSFYHLVMSCPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-12-6-16-7-13(2)10-17(9-12)11-14-4-3-5-15-8-14/h3-5,8,12-13,16H,6-7,9-11H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane?
3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane has a molecular weight of 233.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane is sourced from PubChem (CID 54977770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).