2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H22N2O2 — CID 63889731

IUPAC2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(CN)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H22N2O2/c1-9(2)7-10(8-15)16-13(17)11-5-3-4-6-12(11)14(16)18/h3-4,9-12H,5-8,15H2,1-2H3
InChIKeyMQJYVVDVHXBRRM-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.31
Rot. Bonds4

About 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 63889731) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID63889731
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(CN)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H22N2O2/c1-9(2)7-10(8-15)16-13(17)11-5-3-4-6-12(11)14(16)18/h3-4,9-12H,5-8,15H2,1-2H3
InChIKeyMQJYVVDVHXBRRM-UHFFFAOYSA-N
XLogP1.31
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 63889731) is 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)CC(CN)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MQJYVVDVHXBRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-9(2)7-10(8-15)16-13(17)11-5-3-4-6-12(11)14(16)18/h3-4,9-12H,5-8,15H2,1-2H3.
What are the key properties of 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 250.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 63889731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).