[1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine

C12H21N5O — CID 114411098

IUPAC[1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine
SMILESCOCC1=CCN(CCn2cc(CN)nn2)CC1
InChIInChI=1S/C12H21N5O/c1-18-10-11-2-4-16(5-3-11)6-7-17-9-12(8-13)14-15-17/h2,9H,3-8,10,13H2,1H3
InChIKeyMXISDYXZZNOKBH-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.02
Rot. Bonds6

About [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine

[1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine (PubChem CID 114411098) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine
PubChem CID114411098
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name[1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine
SMILESCOCC1=CCN(CCn2cc(CN)nn2)CC1
InChIInChI=1S/C12H21N5O/c1-18-10-11-2-4-16(5-3-11)6-7-17-9-12(8-13)14-15-17/h2,9H,3-8,10,13H2,1H3
InChIKeyMXISDYXZZNOKBH-UHFFFAOYSA-N
XLogP0.02
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 114413535
[1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]triazol-4-yl]methanamine
CID 114410888
[1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]triazol-4-yl]methanamine
CID 114460424
[1-[2-[3-(methoxymethyl)piperidin-1-yl]ethyl]triazol-4-yl]methanamine
CID 106587344
[1-[2-(4-methylpiperidin-1-yl)ethyl]triazol-4-yl]methanamine
CID 62437886
N-[[1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]triazol-4-yl]methyl]ethanamine
CID 114413134
[1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]triazol-4-yl]methanamine
CID 55069976
5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-methylpentan-1-amine
CID 114413427
1-[1-[2-[4-(aminomethyl)triazol-1-yl]ethyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 55073697
[1-[2-(4-ethyl-3-methylpiperazin-1-yl)ethyl]triazol-4-yl]methanamine
CID 63621831
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161
2-[4-(aminomethyl)triazol-1-yl]-N-methylethanamine
CID 115460281

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine (CID 114411098) is [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine is COCC1=CCN(CCn2cc(CN)nn2)CC1.
What is the InChIKey of [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine?
The InChIKey is MXISDYXZZNOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-18-10-11-2-4-16(5-3-11)6-7-17-9-12(8-13)14-15-17/h2,9H,3-8,10,13H2,1H3.
What are the key properties of [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine?
[1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine has a molecular weight of 251.33 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 114411098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).