1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane

C13H21N3 — CID 63306542

IUPAC1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
SMILESCc1cccnc1CN1CCCNCCC1
InChIInChI=1S/C13H21N3/c1-12-5-2-8-15-13(12)11-16-9-3-6-14-7-4-10-16/h2,5,8,14H,3-4,6-7,9-11H2,1H3
InChIKeyPRNBOYITANJDRI-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.58
Rot. Bonds2

About 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane

1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane (PubChem CID 63306542) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane.

Molecular Properties

Compound Name1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
PubChem CID63306542
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
SMILESCc1cccnc1CN1CCCNCCC1
InChIInChI=1S/C13H21N3/c1-12-5-2-8-15-13(12)11-16-9-3-6-14-7-4-10-16/h2,5,8,14H,3-4,6-7,9-11H2,1H3
InChIKeyPRNBOYITANJDRI-UHFFFAOYSA-N
XLogP1.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64950592
3-ethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64950792
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 112550205
1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107147061
5-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]pentan-1-amine
CID 115981865
(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660794
2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine
CID 112651337
4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 165433162
3-[(3-methyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 112651020
8-[(3-methyl-2-pyridinyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112550214
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]pyridin-3-amine
CID 115982052
[4-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]methanamine
CID 107160723

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane?
The IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane (CID 63306542) is 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane.
What is the SMILES notation for 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane?
The canonical SMILES for 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane is Cc1cccnc1CN1CCCNCCC1.
What is the InChIKey of 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane?
The InChIKey is PRNBOYITANJDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-12-5-2-8-15-13(12)11-16-9-3-6-14-7-4-10-16/h2,5,8,14H,3-4,6-7,9-11H2,1H3.
What are the key properties of 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane?
1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane has a molecular weight of 219.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane is sourced from PubChem (CID 63306542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).