(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H20N2O2 — CID 7034706

IUPAC(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C16H20N2O2/c1-11-6-8-12(9-7-11)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h6-9,13-14,17H,2-5,10H2,1H3/t13-,14-/m1/s1
InChIKeyGMVZQGHULXYRHH-ZIAGYGMSSA-N
MW272.35 g/mol
LogP2.54
Rot. Bonds3

About (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7034706) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7034706
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C16H20N2O2/c1-11-6-8-12(9-7-11)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h6-9,13-14,17H,2-5,10H2,1H3/t13-,14-/m1/s1
InChIKeyGMVZQGHULXYRHH-ZIAGYGMSSA-N
XLogP2.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-2-[(4-chloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 28624001
(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11874972
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
(3aS,7aR)-2-[(2,5-dimethylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247789
(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 713647
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749596
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 2634483
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide
CID 98385049
2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114411
(3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 28624007

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7034706) is (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(NCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GMVZQGHULXYRHH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-6-8-12(9-7-11)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h6-9,13-14,17H,2-5,10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 272.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7034706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).