N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine

C10H18N2 — CID 18926372

IUPACN-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCCNC1C=CCC2CNCC21
InChIInChI=1S/C10H18N2/c1-2-12-10-5-3-4-8-6-11-7-9(8)10/h3,5,8-12H,2,4,6-7H2,1H3
InChIKeyOSZKJPGPCAAACZ-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.76
Rot. Bonds2

About N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine

N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (PubChem CID 18926372) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound NameN-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
PubChem CID18926372
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC NameN-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCCNC1C=CCC2CNCC21
InChIInChI=1S/C10H18N2/c1-2-12-10-5-3-4-8-6-11-7-9(8)10/h3,5,8-12H,2,4,6-7H2,1H3
InChIKeyOSZKJPGPCAAACZ-UHFFFAOYSA-N
XLogP0.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The IUPAC name of N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (CID 18926372) is N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is CCNC1C=CCC2CNCC21.
What is the InChIKey of N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The InChIKey is OSZKJPGPCAAACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-12-10-5-3-4-8-6-11-7-9(8)10/h3,5,8-12H,2,4,6-7H2,1H3.
What are the key properties of N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine has a molecular weight of 166.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 18926372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).