5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine

C9H16N2 — CID 19069774

IUPAC5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
SMILESCC1CC=C2CNCC2C1N
InChIInChI=1S/C9H16N2/c1-6-2-3-7-4-11-5-8(7)9(6)10/h3,6,8-9,11H,2,4-5,10H2,1H3
InChIKeyVPTYTGVQWAQIGK-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.50
Rot. Bonds

About 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine

5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine (PubChem CID 19069774) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
PubChem CID19069774
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
SMILESCC1CC=C2CNCC2C1N
InChIInChI=1S/C9H16N2/c1-6-2-3-7-4-11-5-8(7)9(6)10/h3,6,8-9,11H,2,4-5,10H2,1H3
InChIKeyVPTYTGVQWAQIGK-UHFFFAOYSA-N
XLogP0.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The IUPAC name of 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine (CID 19069774) is 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine is CC1CC=C2CNCC2C1N.
What is the InChIKey of 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The InChIKey is VPTYTGVQWAQIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-6-2-3-7-4-11-5-8(7)9(6)10/h3,6,8-9,11H,2,4-5,10H2,1H3.
What are the key properties of 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine has a molecular weight of 152.24 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 19069774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).