N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine

C17H23NO2 — CID 71654543

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine
SMILESCC(C)=CCC/C(C)=C/CNc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO2/c1-13(2)5-4-6-14(3)9-10-18-15-7-8-16-17(11-15)20-12-19-16/h5,7-9,11,18H,4,6,10,12H2,1-3H3/b14-9+
InChIKeyPATGXYVWXKSLNJ-NTEUORMPSA-N
MW273.38 g/mol
LogP4.52
Rot. Bonds6

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine (PubChem CID 71654543) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine
PubChem CID71654543
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine
SMILESCC(C)=CCC/C(C)=C/CNc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO2/c1-13(2)5-4-6-14(3)9-10-18-15-7-8-16-17(11-15)20-12-19-16/h5,7-9,11,18H,4,6,10,12H2,1-3H3/b14-9+
InChIKeyPATGXYVWXKSLNJ-NTEUORMPSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine (CID 71654543) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine is CC(C)=CCC/C(C)=C/CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine?
The InChIKey is PATGXYVWXKSLNJ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(2)5-4-6-14(3)9-10-18-15-7-8-16-17(11-15)20-12-19-16/h5,7-9,11,18H,4,6,10,12H2,1-3H3/b14-9+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine has a molecular weight of 273.38 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 71654543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).