4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine

C9H16N2 — CID 19365017

IUPAC4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine
SMILESCC1(N)CC=CC2CNCC21
InChIInChI=1S/C9H16N2/c1-9(10)4-2-3-7-5-11-6-8(7)9/h2-3,7-8,11H,4-6,10H2,1H3
InChIKeyCKUSPNXLPOHBGA-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.50
Rot. Bonds

About 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine

4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine (PubChem CID 19365017) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine.

Molecular Properties

Compound Name4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine
PubChem CID19365017
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine
SMILESCC1(N)CC=CC2CNCC21
InChIInChI=1S/C9H16N2/c1-9(10)4-2-3-7-5-11-6-8(7)9/h2-3,7-8,11H,4-6,10H2,1H3
InChIKeyCKUSPNXLPOHBGA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine?
The IUPAC name of 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine (CID 19365017) is 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine.
What is the SMILES notation for 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine?
The canonical SMILES for 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine is CC1(N)CC=CC2CNCC21.
What is the InChIKey of 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine?
The InChIKey is CKUSPNXLPOHBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-9(10)4-2-3-7-5-11-6-8(7)9/h2-3,7-8,11H,4-6,10H2,1H3.
What are the key properties of 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine?
4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-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 4-methyl-1,2,3,3a,5,7a-hexahydroisoindol-4-amine is sourced from PubChem (CID 19365017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).