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

C16H20N2O2 — CID 2849981

IUPAC2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(NCN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C16H20N2O2/c1-11-5-4-6-12(9-11)17-10-18-15(19)13-7-2-3-8-14(13)16(18)20/h4-6,9,13-14,17H,2-3,7-8,10H2,1H3
InChIKeyMUCMBWQHFCADGR-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.54
Rot. Bonds3

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

2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2849981) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2849981
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(NCN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C16H20N2O2/c1-11-5-4-6-12(9-11)17-10-18-15(19)13-7-2-3-8-14(13)16(18)20/h4-6,9,13-14,17H,2-3,7-8,10H2,1H3
InChIKeyMUCMBWQHFCADGR-UHFFFAOYSA-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 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

Ropinirole
CID 5095
Ropinirole Hydrochloride
CID 68727
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
N-(3-ethylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4916632
2-((Phenylamino)methyl)isoindoline-1,3-dione
CID 241616
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylbutanamide
CID 744549
3-methyl-1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329881
N-(2-isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-phenylacetamide
CID 973563
2-(anilinomethyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2812542
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4784508
N-(3-cyanophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 4875401
N-(2,3-dihydro-1H-inden-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4875722

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2849981) is 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cccc(NCN2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is MUCMBWQHFCADGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-5-4-6-12(9-11)17-10-18-15(19)13-7-2-3-8-14(13)16(18)20/h4-6,9,13-14,17H,2-3,7-8,10H2,1H3.
What are the key properties of 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(3-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 2-[(3-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2849981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).