(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H20N2O2 — CID 749596

IUPAC(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1C
InChIInChI=1S/C17H20N2O2/c1-11-7-8-13(9-12(11)2)18-10-19-16(20)14-5-3-4-6-15(14)17(19)21/h3-4,7-9,14-15,18H,5-6,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyBQLZPAYMPGUZBT-HUUCEWRRSA-N
MW284.36 g/mol
LogP2.62
Rot. Bonds3

About (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 749596) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID749596
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1C
InChIInChI=1S/C17H20N2O2/c1-11-7-8-13(9-12(11)2)18-10-19-16(20)14-5-3-4-6-15(14)17(19)21/h3-4,7-9,14-15,18H,5-6,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyBQLZPAYMPGUZBT-HUUCEWRRSA-N
XLogP2.62
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 ≤ 52.62
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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Related Compounds

2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114411
(3aS,7aS)-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749567
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
2-[(2,6-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114410
(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99942118
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)butanamide
CID 8835335
2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2925900
(3aS,4S,7aS)-4-methyl-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881249
(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7034706
(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98127588
(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11874972
(3aS,7aR)-2-[(2,5-dimethylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247789

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 749596) is (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(NCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1C.
What is the InChIKey of (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BQLZPAYMPGUZBT-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-7-8-13(9-12(11)2)18-10-19-16(20)14-5-3-4-6-15(14)17(19)21/h3-4,7-9,14-15,18H,5-6,10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 284.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 749596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).