1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane

C12H22N2 — CID 114694805

IUPAC1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane
SMILESC1=C(CN2CCCCCC2)CCNC1
InChIInChI=1S/C12H22N2/c1-2-4-10-14(9-3-1)11-12-5-7-13-8-6-12/h5,13H,1-4,6-11H2
InChIKeyGSKKEFDBAGXOAG-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.78
Rot. Bonds2

About 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane

1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane (PubChem CID 114694805) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane.

Molecular Properties

Compound Name1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane
PubChem CID114694805
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane
SMILESC1=C(CN2CCCCCC2)CCNC1
InChIInChI=1S/C12H22N2/c1-2-4-10-14(9-3-1)11-12-5-7-13-8-6-12/h5,13H,1-4,6-11H2
InChIKeyGSKKEFDBAGXOAG-UHFFFAOYSA-N
XLogP1.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,2-thiazolidine 1,1-dioxide
CID 114694807
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrolidine-1-sulfonamide;hydrochloride
CID 120721467
4-[(5-cyclohexylimidazol-1-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 114694815
4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,3,6-tetrahydropyridine
CID 69137569
azepan-1-yl(1,2,3,6-tetrahydropyridin-4-yl)methanone
CID 117125964
5-(2-piperidin-1-ylethyl)-1,2,3,6-tetrahydropyridine
CID 117125550
8-(azepan-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104102
1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-amine
CID 139917011
5-(piperidin-1-ylmethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055322
4-[2-(2-methylazetidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine
CID 107489783
1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-amine;hydrochloride
CID 172883218
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane?
The IUPAC name of 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane (CID 114694805) is 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane.
What is the SMILES notation for 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane?
The canonical SMILES for 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane is C1=C(CN2CCCCCC2)CCNC1.
What is the InChIKey of 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane?
The InChIKey is GSKKEFDBAGXOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-2-4-10-14(9-3-1)11-12-5-7-13-8-6-12/h5,13H,1-4,6-11H2.
What are the key properties of 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane?
1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane has a molecular weight of 194.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane is sourced from PubChem (CID 114694805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).