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

C19H26N2O2 — CID 11938516

IUPAC(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(CN(C)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C19H26N2O2/c1-13-8-9-15(14(2)10-13)11-20(3)12-21-18(22)16-6-4-5-7-17(16)19(21)23/h8-10,16-17H,4-7,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyLEVQCHYCMXZOKW-IRXDYDNUSA-N
MW314.43 g/mol
LogP2.87
Rot. Bonds4

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

(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11938516) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11938516
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(CN(C)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C19H26N2O2/c1-13-8-9-15(14(2)10-13)11-20(3)12-21-18(22)16-6-4-5-7-17(16)19(21)23/h8-10,16-17H,4-7,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyLEVQCHYCMXZOKW-IRXDYDNUSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione
CID 9279989
(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11906580
(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11918745
7-bromo-1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]indole-2,3-dione
CID 9280015
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-piperidin-3-ylethanamine
CID 115211401
(3aS,7aR)-2-[(2,5-dimethylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247789
4-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-amine
CID 115213466
(5R)-3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9280054
2-[[benzhydryl(methyl)amino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 24623458
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide
CID 98457853
(2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 42899088
1-[2-(2,4-dimethylphenyl)ethyl]piperidine-2,6-dione
CID 82130524

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11938516) is (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(CN(C)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LEVQCHYCMXZOKW-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-13-8-9-15(14(2)10-13)11-20(3)12-21-18(22)16-6-4-5-7-17(16)19(21)23/h8-10,16-17H,4-7,11-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 314.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11938516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).