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

C17H21ClN2O2 — CID 2925900

IUPAC2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)C3CCC(C)CC3C2=O)cc1Cl
InChIInChI=1S/C17H21ClN2O2/c1-10-3-6-13-14(7-10)17(22)20(16(13)21)9-19-12-5-4-11(2)15(18)8-12/h4-5,8,10,13-14,19H,3,6-7,9H2,1-2H3
InChIKeyIOVOCCINDAIIPM-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.44
Rot. Bonds3

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

2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2925900) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2925900
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)C3CCC(C)CC3C2=O)cc1Cl
InChIInChI=1S/C17H21ClN2O2/c1-10-3-6-13-14(7-10)17(22)20(16(13)21)9-19-12-5-4-11(2)15(18)8-12/h4-5,8,10,13-14,19H,3,6-7,9H2,1-2H3
InChIKeyIOVOCCINDAIIPM-UHFFFAOYSA-N
XLogP3.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4090511
N-[[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 92537927
5-methyl-2-[(4-naphthalen-2-yloxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3351798
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749596
(3aR,7aS)-2-[(4-chloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 28624001
(3aS,5R,7aS)-2-benzyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713956
N-(3-chloro-4-methylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296265
(3aR,5S,7aR)-2-(3,4-dimethylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7124718
(3aS,5R,6R,7aS)-5,6-dibromo-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11874972
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906836
(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 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2925900) is 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(NCN2C(=O)C3CCC(C)CC3C2=O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is IOVOCCINDAIIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-10-3-6-13-14(7-10)17(22)20(16(13)21)9-19-12-5-4-11(2)15(18)8-12/h4-5,8,10,13-14,19H,3,6-7,9H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 320.82 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2925900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).