1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

C12H18BrNO2 — CID 54599320

IUPAC1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
SMILESBr.CC(C)C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C12H17NO2.BrH/c1-7(2)12-9-6-11(15)10(14)5-8(9)3-4-13-12;/h5-7,12-15H,3-4H2,1-2H3;1H
InChIKeyULRUADXDIYXSAO-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.52
Rot. Bonds1

About 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide (PubChem CID 54599320) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide.

Molecular Properties

Compound Name1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
PubChem CID54599320
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
SMILESBr.CC(C)C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C12H17NO2.BrH/c1-7(2)12-9-6-11(15)10(14)5-8(9)3-4-13-12;/h5-7,12-15H,3-4H2,1-2H3;1H
InChIKeyULRUADXDIYXSAO-UHFFFAOYSA-N
XLogP2.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The IUPAC name of 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide (CID 54599320) is 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide.
What is the SMILES notation for 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The canonical SMILES for 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide is Br.CC(C)C1NCCc2cc(O)c(O)cc21.
What is the InChIKey of 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The InChIKey is ULRUADXDIYXSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.BrH/c1-7(2)12-9-6-11(15)10(14)5-8(9)3-4-13-12;/h5-7,12-15H,3-4H2,1-2H3;1H.
What are the key properties of 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide has a molecular weight of 288.19 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide is sourced from PubChem (CID 54599320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).