5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H18N2O2 — CID 75162882

IUPAC5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1cccc(C2=CCC3C(=O)N(c4ccccc4)C(=O)C3C2)c1
InChIInChI=1S/C20H18N2O2/c21-15-6-4-5-13(11-15)14-9-10-17-18(12-14)20(24)22(19(17)23)16-7-2-1-3-8-16/h1-9,11,17-18H,10,12,21H2
InChIKeyXYURXCBZKXWZQH-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.25
Rot. Bonds2

About 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 75162882) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID75162882
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1cccc(C2=CCC3C(=O)N(c4ccccc4)C(=O)C3C2)c1
InChIInChI=1S/C20H18N2O2/c21-15-6-4-5-13(11-15)14-9-10-17-18(12-14)20(24)22(19(17)23)16-7-2-1-3-8-16/h1-9,11,17-18H,10,12,21H2
InChIKeyXYURXCBZKXWZQH-UHFFFAOYSA-N
XLogP3.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13220904
5-[3-(methylamino)-2-pyridinyl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10520636
2-phenyl-3a,4,11,11a-tetrahydronaphtho[2,3-f]isoindole-1,3-dione
CID 10980346
7-phenyl-2,3,5,5a,8a,9-hexahydro-[1,4]dioxino[2,3-f]isoindole-6,8-dione
CID 102204081
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98116545
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 75162882) is 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Nc1cccc(C2=CCC3C(=O)N(c4ccccc4)C(=O)C3C2)c1.
What is the InChIKey of 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XYURXCBZKXWZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c21-15-6-4-5-13(11-15)14-9-10-17-18(12-14)20(24)22(19(17)23)16-7-2-1-3-8-16/h1-9,11,17-18H,10,12,21H2.
What are the key properties of 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 318.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 75162882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).