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

C16H21Cl2N — CID 53392849

IUPAC(3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2N/c1-19-10-13-4-2-3-7-16(13,11-19)9-12-5-6-14(17)15(18)8-12/h5-6,8,13H,2-4,7,9-11H2,1H3/t13-,16-/m0/s1
InChIKeyCHWUQEOFMAPDHN-BBRMVZONSA-N
MW298.26 g/mol
LogP4.66
Rot. Bonds2

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

(3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (PubChem CID 53392849) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
PubChem CID53392849
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC Name(3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2N/c1-19-10-13-4-2-3-7-16(13,11-19)9-12-5-6-14(17)15(18)8-12/h5-6,8,13H,2-4,7,9-11H2,1H3/t13-,16-/m0/s1
InChIKeyCHWUQEOFMAPDHN-BBRMVZONSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

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
CID 53317144
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
[3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct-2-ylmethyl]-dimethyl-amine
CID 10315762
[(2R,3S)-3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct-2-ylmethyl]-dimethyl-amine
CID 44024
[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrrolidin-1-yl-cyclohexyl)-amine
CID 3036027
1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
CID 6328354
(+)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrrolidin-1-yl-cyclohexyl)-amine
CID 10369311
[2-(3,4-Dichloro-phenyl)-ethyl]-ethyl-(2-pyrrolidin-1-yl-cyclohexyl)-amine
CID 15701662

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The IUPAC name of (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (CID 53392849) is (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.
What is the SMILES notation for (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The canonical SMILES for (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is CN1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The InChIKey is CHWUQEOFMAPDHN-BBRMVZONSA-N. The full InChI is InChI=1S/C16H21Cl2N/c1-19-10-13-4-2-3-7-16(13,11-19)9-12-5-6-14(17)15(18)8-12/h5-6,8,13H,2-4,7,9-11H2,1H3/t13-,16-/m0/s1.
What are the key properties of (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
(3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole has a molecular weight of 298.26 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-[(3,4-dichlorophenyl)methyl]-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is sourced from PubChem (CID 53392849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).