3-ethoxy-3-pentylisoindol-1-amine

C15H22N2O — CID 151906550

IUPAC3-ethoxy-3-pentylisoindol-1-amine
SMILESCCCCCC1(OCC)N=C(N)c2ccccc21
InChIInChI=1S/C15H22N2O/c1-3-5-8-11-15(18-4-2)13-10-7-6-9-12(13)14(16)17-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,16,17)
InChIKeySTWACGSBMOVWFF-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.18
Rot. Bonds6

About 3-ethoxy-3-pentylisoindol-1-amine

3-ethoxy-3-pentylisoindol-1-amine (PubChem CID 151906550) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-ethoxy-3-pentylisoindol-1-amine.

Molecular Properties

Compound Name3-ethoxy-3-pentylisoindol-1-amine
PubChem CID151906550
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-ethoxy-3-pentylisoindol-1-amine
SMILESCCCCCC1(OCC)N=C(N)c2ccccc21
InChIInChI=1S/C15H22N2O/c1-3-5-8-11-15(18-4-2)13-10-7-6-9-12(13)14(16)17-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,16,17)
InChIKeySTWACGSBMOVWFF-UHFFFAOYSA-N
XLogP3.18
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-pentylisoindol-1-amine?
The IUPAC name of 3-ethoxy-3-pentylisoindol-1-amine (CID 151906550) is 3-ethoxy-3-pentylisoindol-1-amine.
What is the SMILES notation for 3-ethoxy-3-pentylisoindol-1-amine?
The canonical SMILES for 3-ethoxy-3-pentylisoindol-1-amine is CCCCCC1(OCC)N=C(N)c2ccccc21.
What is the InChIKey of 3-ethoxy-3-pentylisoindol-1-amine?
The InChIKey is STWACGSBMOVWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-5-8-11-15(18-4-2)13-10-7-6-9-12(13)14(16)17-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,16,17).
What are the key properties of 3-ethoxy-3-pentylisoindol-1-amine?
3-ethoxy-3-pentylisoindol-1-amine has a molecular weight of 246.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-pentylisoindol-1-amine is sourced from PubChem (CID 151906550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).