2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol

C13H26N4O — CID 167027499

IUPAC2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol
SMILESCCC(C)Cc1cn(CC(C)CNCCO)nn1
InChIInChI=1S/C13H26N4O/c1-4-11(2)7-13-10-17(16-15-13)9-12(3)8-14-5-6-18/h10-12,14,18H,4-9H2,1-3H3
InChIKeyKQVVTGLNAUKJMQ-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.08
Rot. Bonds9

About 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol

2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol (PubChem CID 167027499) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol
PubChem CID167027499
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol
SMILESCCC(C)Cc1cn(CC(C)CNCCO)nn1
InChIInChI=1S/C13H26N4O/c1-4-11(2)7-13-10-17(16-15-13)9-12(3)8-14-5-6-18/h10-12,14,18H,4-9H2,1-3H3
InChIKeyKQVVTGLNAUKJMQ-UHFFFAOYSA-N
XLogP1.08
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol?
The IUPAC name of 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol (CID 167027499) is 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol.
What is the SMILES notation for 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol?
The canonical SMILES for 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol is CCC(C)Cc1cn(CC(C)CNCCO)nn1.
What is the InChIKey of 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol?
The InChIKey is KQVVTGLNAUKJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-4-11(2)7-13-10-17(16-15-13)9-12(3)8-14-5-6-18/h10-12,14,18H,4-9H2,1-3H3.
What are the key properties of 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol?
2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol has a molecular weight of 254.38 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-[4-(2-methylbutyl)triazol-1-yl]propyl]amino]ethanol is sourced from PubChem (CID 167027499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).