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

C14H28N4O — CID 55077418

IUPACN-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)CCCOCCn1cc(CNC(C)C)nn1
InChIInChI=1S/C14H28N4O/c1-12(2)6-5-8-19-9-7-18-11-14(16-17-18)10-15-13(3)4/h11-13,15H,5-10H2,1-4H3
InChIKeyVFOFEDYBADXNSE-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.23
Rot. Bonds10

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

N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 55077418) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID55077418
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC NameN-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)CCCOCCn1cc(CNC(C)C)nn1
InChIInChI=1S/C14H28N4O/c1-12(2)6-5-8-19-9-7-18-11-14(16-17-18)10-15-13(3)4/h11-13,15H,5-10H2,1-4H3
InChIKeyVFOFEDYBADXNSE-UHFFFAOYSA-N
XLogP2.23
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.23
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-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (CID 55077418) is N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)CCCOCCn1cc(CNC(C)C)nn1.
What is the InChIKey of N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is VFOFEDYBADXNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-12(2)6-5-8-19-9-7-18-11-14(16-17-18)10-15-13(3)4/h11-13,15H,5-10H2,1-4H3.
What are the key properties of N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 268.40 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-methylpentoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 55077418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).