(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole

C15H19Cl2N — CID 46701089

IUPAC(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2N/c1-18-9-12-4-2-3-7-15(12,10-18)11-5-6-13(16)14(17)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-,15+/m1/s1
InChIKeyFEYNATNTSNGKKO-DOMZBBRYSA-N
MW284.23 g/mol
LogP4.37
Rot. Bonds1

About (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole

(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (PubChem CID 46701089) has the molecular formula C15H19Cl2N and a molecular weight of 284.23 g/mol. Its IUPAC name is (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
PubChem CID46701089
Molecular FormulaC15H19Cl2N
Molecular Weight284.23 g/mol
Exact Mass283.09
IUPAC Name(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2N/c1-18-9-12-4-2-3-7-15(12,10-18)11-5-6-13(16)14(17)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-,15+/m1/s1
InChIKeyFEYNATNTSNGKKO-DOMZBBRYSA-N
XLogP4.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole with MolForge

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Related Compounds

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CID 126388
1-Pyrrolidineethanamine, N-(2-(3,4-dichlorophenyl)ethyl)-N-ethyl-
CID 9796923
N-((1-(3,4-dichlorophenyl)cyclohexyl)methyl)-N-methylethanamine
CID 53317143
1-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-4-methylpiperazine
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n-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-n-ethylethanamine
CID 53318434
1-(1-(3,4-dichlorophenyl)cyclohexyl)-N,N-dimethylmethanamine
CID 53321058
AC1L2Yul
CID 131253
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CID 45380183
3-(3,4-Dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine
CID 71541098
[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrrolidin-1-yl-cyclohexyl)-amine
CID 3036027
2-[2-(3,4-Dichloro-phenyl)-ethyl]-octahydro-pyrrolo[1,2-a]pyrazine
CID 9796317
(+)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrrolidin-1-yl-cyclohexyl)-amine
CID 10369311

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The IUPAC name of (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (CID 46701089) is (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.
What is the SMILES notation for (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The canonical SMILES for (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The InChIKey is FEYNATNTSNGKKO-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H19Cl2N/c1-18-9-12-4-2-3-7-15(12,10-18)11-5-6-13(16)14(17)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-,15+/m1/s1.
What are the key properties of (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole has a molecular weight of 284.23 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is sourced from PubChem (CID 46701089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).