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

C16H21Cl2N — CID 134554799

IUPAC(3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCCN1C[C@H]2CCCCC2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2N/c1-2-19-10-13-5-3-4-8-16(13,11-19)12-6-7-14(17)15(18)9-12/h6-7,9,13H,2-5,8,10-11H2,1H3/t13-,16?/m1/s1
InChIKeyKVTPLEPXMVVCIZ-JBZHPUCOSA-N
MW298.26 g/mol
LogP4.76
Rot. Bonds2

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

(3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (PubChem CID 134554799) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
PubChem CID134554799
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC Name(3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCCN1C[C@H]2CCCCC2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2N/c1-2-19-10-13-5-3-4-8-16(13,11-19)12-6-7-14(17)15(18)9-12/h6-7,9,13H,2-5,8,10-11H2,1H3/t13-,16?/m1/s1
InChIKeyKVTPLEPXMVVCIZ-JBZHPUCOSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The IUPAC name of (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (CID 134554799) is (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.
What is the SMILES notation for (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The canonical SMILES for (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is CCN1C[C@H]2CCCCC2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The InChIKey is KVTPLEPXMVVCIZ-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H21Cl2N/c1-2-19-10-13-5-3-4-8-16(13,11-19)12-6-7-14(17)15(18)9-12/h6-7,9,13H,2-5,8,10-11H2,1H3/t13-,16?/m1/s1.
What are the key properties of (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
(3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole has a molecular weight of 298.26 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is sourced from PubChem (CID 134554799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).