2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol

C13H26N4O — CID 66269808

IUPAC2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol
SMILESCCCCCCC(C)NCc1cn(CCO)nn1
InChIInChI=1S/C13H26N4O/c1-3-4-5-6-7-12(2)14-10-13-11-17(8-9-18)16-15-13/h11-12,14,18H,3-10H2,1-2H3
InChIKeyKKLUUPPXCGZCBL-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.72
Rot. Bonds10

About 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol

2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol (PubChem CID 66269808) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol
PubChem CID66269808
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol
SMILESCCCCCCC(C)NCc1cn(CCO)nn1
InChIInChI=1S/C13H26N4O/c1-3-4-5-6-7-12(2)14-10-13-11-17(8-9-18)16-15-13/h11-12,14,18H,3-10H2,1-2H3
InChIKeyKKLUUPPXCGZCBL-UHFFFAOYSA-N
XLogP1.72
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(octan-2-ylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268933
2-[4-[(5-methylhexan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268833
2-[4-[(1-ethoxypropan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268687
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol
CID 66269866
3-[4-[(4-methylpentan-2-ylamino)methyl]triazol-1-yl]propan-1-ol
CID 66269304
2-[4-[(7-methyloctylamino)methyl]triazol-1-yl]ethanol
CID 66270359
3-[4-[[1-(diethylamino)propan-2-ylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269515
[1-(4-methylundecyl)triazol-4-yl]methanol
CID 174977767
3-[4-[(hexylamino)methyl]triazol-1-yl]propan-1-ol
CID 66270242
2-[4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]triazol-1-yl]ethanol
CID 66268505
2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol
CID 81351583
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]butan-2-ol
CID 66269646

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol (CID 66269808) is 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol is CCCCCCC(C)NCc1cn(CCO)nn1.
What is the InChIKey of 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol?
The InChIKey is KKLUUPPXCGZCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-3-4-5-6-7-12(2)14-10-13-11-17(8-9-18)16-15-13/h11-12,14,18H,3-10H2,1-2H3.
What are the key properties of 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol?
2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol has a molecular weight of 254.38 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66269808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).