2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H24N2O3 — CID 63870877

IUPAC2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNC1CCC(OCCN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C16H24N2O3/c17-11-5-7-12(8-6-11)21-10-9-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,11-14H,3-10,17H2
InChIKeyKQTIZULYZKTMMV-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.22
Rot. Bonds4

About 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 63870877) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID63870877
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNC1CCC(OCCN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C16H24N2O3/c17-11-5-7-12(8-6-11)21-10-9-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,11-14H,3-10,17H2
InChIKeyKQTIZULYZKTMMV-UHFFFAOYSA-N
XLogP1.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 63870877) is 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is NC1CCC(OCCN2C(=O)C3CC=CCC3C2=O)CC1.
What is the InChIKey of 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KQTIZULYZKTMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c17-11-5-7-12(8-6-11)21-10-9-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,11-14H,3-10,17H2.
What are the key properties of 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 292.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminocyclohexyl)oxyethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 63870877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).