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

C10H19Br2N — CID 2780448

IUPAC(4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide
SMILESBr.CN1CC[C@H]2C[C@H](Br)CCC2C1
InChIInChI=1S/C10H18BrN.BrH/c1-12-5-4-8-6-10(11)3-2-9(8)7-12;/h8-10H,2-7H2,1H3;1H/t8-,9?,10+;/m0./s1
InChIKeyQXFUBYULPMVKMK-NJAZZRNASA-N
MW313.08 g/mol
LogP3.08
Rot. Bonds

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

(4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide (PubChem CID 2780448) has the molecular formula C10H19Br2N and a molecular weight of 313.08 g/mol. Its IUPAC name is (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide.

Molecular Properties

Compound Name(4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide
PubChem CID2780448
Molecular FormulaC10H19Br2N
Molecular Weight313.08 g/mol
Exact Mass310.99
IUPAC Name(4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide
SMILESBr.CN1CC[C@H]2C[C@H](Br)CCC2C1
InChIInChI=1S/C10H18BrN.BrH/c1-12-5-4-8-6-10(11)3-2-9(8)7-12;/h8-10H,2-7H2,1H3;1H/t8-,9?,10+;/m0./s1
InChIKeyQXFUBYULPMVKMK-NJAZZRNASA-N
XLogP3.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide with MolForge

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Related Compounds

(4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 7164445
(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58075238
2-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
CID 130417829
10-methyl-10-azatricyclo[6.4.1.04,13]tridecane
CID 145098921
1-methyl-3-(5-methylpyrrolidin-3-yl)pyrrolidine
CID 117269613
(3aS,7aR)-1,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 148741142
ethane;10-methyl-10-azatricyclo[6.4.1.04,13]tridecane
CID 145098920
(3-bromocyclopentyl)cycloheptane
CID 82925250
(3R)-1-methyl-3-[(2S)-oxiran-2-yl]pyrrolidine
CID 124858887
5-methyl-2-[(1-methylpiperidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 162741705
2-[4-(1-methylpyrrolidin-3-yl)piperidin-1-yl]ethanamine
CID 116962889
trans-(1S,2S)-N,N-dimethyl-2-[(3R)-1-methylpyrrolidin-3-yl]cyclopropan-1-amine
CID 59871648

Frequently Asked Questions

What is the IUPAC name of (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide?
The IUPAC name of (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide (CID 2780448) is (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide.
What is the SMILES notation for (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide?
The canonical SMILES for (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide is Br.CN1CC[C@H]2C[C@H](Br)CCC2C1.
What is the InChIKey of (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide?
The InChIKey is QXFUBYULPMVKMK-NJAZZRNASA-N. The full InChI is InChI=1S/C10H18BrN.BrH/c1-12-5-4-8-6-10(11)3-2-9(8)7-12;/h8-10H,2-7H2,1H3;1H/t8-,9?,10+;/m0./s1.
What are the key properties of (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide?
(4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide has a molecular weight of 313.08 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide is sourced from PubChem (CID 2780448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).