6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine

C18H26N2O3 — CID 139699022

IUPAC6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine
SMILESCCCCCCCCOc1ccc2c(c1)C(N)=NC21OCCO1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-5-6-7-10-21-14-8-9-16-15(13-14)17(19)20-18(16)22-11-12-23-18/h8-9,13H,2-7,10-12H2,1H3,(H2,19,20)
InChIKeyVQBJANZHQKRZKP-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.30
Rot. Bonds8

About 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine

6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine (PubChem CID 139699022) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine.

Molecular Properties

Compound Name6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine
PubChem CID139699022
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine
SMILESCCCCCCCCOc1ccc2c(c1)C(N)=NC21OCCO1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-5-6-7-10-21-14-8-9-16-15(13-14)17(19)20-18(16)22-11-12-23-18/h8-9,13H,2-7,10-12H2,1H3,(H2,19,20)
InChIKeyVQBJANZHQKRZKP-UHFFFAOYSA-N
XLogP3.30
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.30
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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Related Compounds

5-butoxy-3,3-dimethoxyisoindol-1-amine
CID 21470870
4-heptoxybenzene-1,2-diamine
CID 54795786
5-heptoxy-3-iminoisoindol-1-amine
CID 139672262
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[2-(4-pentoxyphenyl)-1,3-dioxolan-2-yl]methanamine
CID 58428365
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
2-methyl-4-nonoxyaniline
CID 43128997
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
1,4-dipentoxybenzene
CID 18314717
5-octoxypyridin-2-amine
CID 43126983
1,3-dihexadecoxybenzene
CID 12686834

Frequently Asked Questions

What is the IUPAC name of 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine?
The IUPAC name of 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine (CID 139699022) is 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine.
What is the SMILES notation for 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine?
The canonical SMILES for 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine is CCCCCCCCOc1ccc2c(c1)C(N)=NC21OCCO1.
What is the InChIKey of 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine?
The InChIKey is VQBJANZHQKRZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-4-5-6-7-10-21-14-8-9-16-15(13-14)17(19)20-18(16)22-11-12-23-18/h8-9,13H,2-7,10-12H2,1H3,(H2,19,20).
What are the key properties of 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine?
6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine has a molecular weight of 318.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine is sourced from PubChem (CID 139699022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).