(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C18H23Cl2N — CID 67618426

IUPAC(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESClc1ccc([C@H]2CCC[C@H]3CN(CC4CC4)C[C@H]32)cc1Cl
InChIInChI=1S/C18H23Cl2N/c19-17-7-6-13(8-18(17)20)15-3-1-2-14-10-21(11-16(14)15)9-12-4-5-12/h6-8,12,14-16H,1-5,9-11H2/t14-,15+,16+/m0/s1
InChIKeyLXOXOHIRJAWICI-ARFHVFGLSA-N
MW324.30 g/mol
LogP5.22
Rot. Bonds3

About (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 67618426) has the molecular formula C18H23Cl2N and a molecular weight of 324.30 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID67618426
Molecular FormulaC18H23Cl2N
Molecular Weight324.30 g/mol
Exact Mass323.12
IUPAC Name(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESClc1ccc([C@H]2CCC[C@H]3CN(CC4CC4)C[C@H]32)cc1Cl
InChIInChI=1S/C18H23Cl2N/c19-17-7-6-13(8-18(17)20)15-3-1-2-14-10-21(11-16(14)15)9-12-4-5-12/h6-8,12,14-16H,1-5,9-11H2/t14-,15+,16+/m0/s1
InChIKeyLXOXOHIRJAWICI-ARFHVFGLSA-N
XLogP5.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.30
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-((1-(3,4-dichlorophenyl)cyclohexyl)methyl)-N-methylethanamine
CID 53317143
n-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-n-ethylethanamine
CID 53318434
[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
1-[(2S,3R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
CID 6328354
Cyclopropylmethyl-[2-(3,4-dichloro-phenyl)-ethyl]-(2-pyrrolidin-1-yl-cyclohexyl)-amine
CID 15701664
cis-(1S,2R)-N-(cyclopropylmethyl)-N-[2-(3,4-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylcyclohexan-1-amine
CID 15701665
(3aR,7aS)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole
CID 46701086
(3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole
CID 46701087
(3aR,7aS)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701088
(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701089
(3aR,7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701090

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 67618426) is (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is Clc1ccc([C@H]2CCC[C@H]3CN(CC4CC4)C[C@H]32)cc1Cl.
What is the InChIKey of (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is LXOXOHIRJAWICI-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H23Cl2N/c19-17-7-6-13(8-18(17)20)15-3-1-2-14-10-21(11-16(14)15)9-12-4-5-12/h6-8,12,14-16H,1-5,9-11H2/t14-,15+,16+/m0/s1.
What are the key properties of (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 324.30 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 67618426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).