N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

C13H26N4O — CID 55078037

IUPACN-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)CCOCCn1cc(CNC(C)C)nn1
InChIInChI=1S/C13H26N4O/c1-11(2)5-7-18-8-6-17-10-13(15-16-17)9-14-12(3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyPLYDFTGJIYFIFW-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.84
Rot. Bonds9

About N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 55078037) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID55078037
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC NameN-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)CCOCCn1cc(CNC(C)C)nn1
InChIInChI=1S/C13H26N4O/c1-11(2)5-7-18-8-6-17-10-13(15-16-17)9-14-12(3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyPLYDFTGJIYFIFW-UHFFFAOYSA-N
XLogP1.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (CID 55078037) is N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)CCOCCn1cc(CNC(C)C)nn1.
What is the InChIKey of N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is PLYDFTGJIYFIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-11(2)5-7-18-8-6-17-10-13(15-16-17)9-14-12(3)4/h10-12,14H,5-9H2,1-4H3.
What are the key properties of N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 254.38 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 55078037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).