2,3,3a,4-tetrahydro-1H-isoindol-1-amine

C8H12N2 — CID 70192293

IUPAC2,3,3a,4-tetrahydro-1H-isoindol-1-amine
SMILESNC1NCC2CC=CC=C21
InChIInChI=1S/C8H12N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-2,4,6,8,10H,3,5,9H2
InChIKeyPVYXVGKXEBYEPY-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.38
Rot. Bonds

About 2,3,3a,4-tetrahydro-1H-isoindol-1-amine

2,3,3a,4-tetrahydro-1H-isoindol-1-amine (PubChem CID 70192293) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-isoindol-1-amine.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-isoindol-1-amine
PubChem CID70192293
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2,3,3a,4-tetrahydro-1H-isoindol-1-amine
SMILESNC1NCC2CC=CC=C21
InChIInChI=1S/C8H12N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-2,4,6,8,10H,3,5,9H2
InChIKeyPVYXVGKXEBYEPY-UHFFFAOYSA-N
XLogP0.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-isoindol-1-amine?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-isoindol-1-amine (CID 70192293) is 2,3,3a,4-tetrahydro-1H-isoindol-1-amine.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-isoindol-1-amine?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-isoindol-1-amine is NC1NCC2CC=CC=C21.
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-isoindol-1-amine?
The InChIKey is PVYXVGKXEBYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-2,4,6,8,10H,3,5,9H2.
What are the key properties of 2,3,3a,4-tetrahydro-1H-isoindol-1-amine?
2,3,3a,4-tetrahydro-1H-isoindol-1-amine has a molecular weight of 136.20 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-isoindol-1-amine is sourced from PubChem (CID 70192293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).