(1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline

C17H22BrN — CID 6541543

IUPAC(1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC=C(C)C[C@@H]1Cc2c(Br)cccc2[C@@H](CC(=C)C)N1
InChIInChI=1S/C17H22BrN/c1-11(2)8-13-10-15-14(6-5-7-16(15)18)17(19-13)9-12(3)4/h5-7,13,17,19H,1,3,8-10H2,2,4H3/t13-,17-/m1/s1
InChIKeyGAPYTIFLTNNPAB-CXAGYDPISA-N
MW320.27 g/mol
LogP4.94
Rot. Bonds4

About (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline

(1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 6541543) has the molecular formula C17H22BrN and a molecular weight of 320.27 g/mol. Its IUPAC name is (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID6541543
Molecular FormulaC17H22BrN
Molecular Weight320.27 g/mol
Exact Mass319.09
IUPAC Name(1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC=C(C)C[C@@H]1Cc2c(Br)cccc2[C@@H](CC(=C)C)N1
InChIInChI=1S/C17H22BrN/c1-11(2)8-13-10-15-14(6-5-7-16(15)18)17(19-13)9-12(3)4/h5-7,13,17,19H,1,3,8-10H2,2,4H3/t13-,17-/m1/s1
InChIKeyGAPYTIFLTNNPAB-CXAGYDPISA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline (CID 6541543) is (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline is C=C(C)C[C@@H]1Cc2c(Br)cccc2[C@@H](CC(=C)C)N1.
What is the InChIKey of (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is GAPYTIFLTNNPAB-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22BrN/c1-11(2)8-13-10-15-14(6-5-7-16(15)18)17(19-13)9-12(3)4/h5-7,13,17,19H,1,3,8-10H2,2,4H3/t13-,17-/m1/s1.
What are the key properties of (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
(1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 320.27 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 6541543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).