(3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H20N2O2 — CID 11881249

IUPAC(3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(NCN2C(=O)[C@@H]3[C@H](CC=C[C@@H]3C)C2=O)c1
InChIInChI=1S/C17H20N2O2/c1-11-5-3-7-13(9-11)18-10-19-16(20)14-8-4-6-12(2)15(14)17(19)21/h3-7,9,12,14-15,18H,8,10H2,1-2H3/t12-,14-,15-/m0/s1
InChIKeyCEICMGQIUJGADA-QEJZJMRPSA-N
MW284.36 g/mol
LogP2.56
Rot. Bonds3

About (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11881249) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11881249
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(NCN2C(=O)[C@@H]3[C@H](CC=C[C@@H]3C)C2=O)c1
InChIInChI=1S/C17H20N2O2/c1-11-5-3-7-13(9-11)18-10-19-16(20)14-8-4-6-12(2)15(14)17(19)21/h3-7,9,12,14-15,18H,8,10H2,1-2H3/t12-,14-,15-/m0/s1
InChIKeyCEICMGQIUJGADA-QEJZJMRPSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.56
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 (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11881249) is (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cccc(NCN2C(=O)[C@@H]3[C@H](CC=C[C@@H]3C)C2=O)c1.
What is the InChIKey of (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CEICMGQIUJGADA-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-5-3-7-13(9-11)18-10-19-16(20)14-8-4-6-12(2)15(14)17(19)21/h3-7,9,12,14-15,18H,8,10H2,1-2H3/t12-,14-,15-/m0/s1.
What are the key properties of (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 284.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11881249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).