3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine

C16H28N4O — CID 65169773

IUPAC3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine
SMILESCCOC1CC(NCCCc2ncn[nH]2)C12CCCCC2
InChIInChI=1S/C16H28N4O/c1-2-21-14-11-13(16(14)8-4-3-5-9-16)17-10-6-7-15-18-12-19-20-15/h12-14,17H,2-11H2,1H3,(H,18,19,20)
InChIKeyJHVJPRQDUYNYDX-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.45
Rot. Bonds7

About 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine

3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine (PubChem CID 65169773) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine
PubChem CID65169773
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine
SMILESCCOC1CC(NCCCc2ncn[nH]2)C12CCCCC2
InChIInChI=1S/C16H28N4O/c1-2-21-14-11-13(16(14)8-4-3-5-9-16)17-10-6-7-15-18-12-19-20-15/h12-14,17H,2-11H2,1H3,(H,18,19,20)
InChIKeyJHVJPRQDUYNYDX-UHFFFAOYSA-N
XLogP2.45
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine?
The IUPAC name of 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine (CID 65169773) is 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine?
The canonical SMILES for 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine is CCOC1CC(NCCCc2ncn[nH]2)C12CCCCC2.
What is the InChIKey of 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine?
The InChIKey is JHVJPRQDUYNYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-2-21-14-11-13(16(14)8-4-3-5-9-16)17-10-6-7-15-18-12-19-20-15/h12-14,17H,2-11H2,1H3,(H,18,19,20).
What are the key properties of 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine?
3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine has a molecular weight of 292.43 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]spiro[3.5]nonan-1-amine is sourced from PubChem (CID 65169773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).