(4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C10H18BrN — CID 7164445

IUPAC(4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCN1CC[C@H]2C[C@H](Br)CC[C@H]2C1
InChIInChI=1S/C10H18BrN/c1-12-5-4-8-6-10(11)3-2-9(8)7-12/h8-10H,2-7H2,1H3/t8-,9-,10+/m0/s1
InChIKeyFQFNYAKOZPURLX-LPEHRKFASA-N
MW232.16 g/mol
LogP2.50
Rot. Bonds

About (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 7164445) has the molecular formula C10H18BrN and a molecular weight of 232.16 g/mol. Its IUPAC name is (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID7164445
Molecular FormulaC10H18BrN
Molecular Weight232.16 g/mol
Exact Mass231.06
IUPAC Name(4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCN1CC[C@H]2C[C@H](Br)CC[C@H]2C1
InChIInChI=1S/C10H18BrN/c1-12-5-4-8-6-10(11)3-2-9(8)7-12/h8-10H,2-7H2,1H3/t8-,9-,10+/m0/s1
InChIKeyFQFNYAKOZPURLX-LPEHRKFASA-N
XLogP2.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 7164445) is (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CN1CC[C@H]2C[C@H](Br)CC[C@H]2C1.
What is the InChIKey of (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is FQFNYAKOZPURLX-LPEHRKFASA-N. The full InChI is InChI=1S/C10H18BrN/c1-12-5-4-8-6-10(11)3-2-9(8)7-12/h8-10H,2-7H2,1H3/t8-,9-,10+/m0/s1.
What are the key properties of (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 232.16 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 7164445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).