2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide

C11H16BrNO — CID 20602

IUPAC2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide
SMILESCC[NH+]1CCc2c(O)cccc2C1.[Br-]
InChIInChI=1S/C11H15NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h3-5,13H,2,6-8H2,1H3;1H
InChIKeyHHXJQWUXHSIFMY-UHFFFAOYSA-N
MW258.16 g/mol
LogP-2.64
Rot. Bonds1

About 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide

2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide (PubChem CID 20602) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide.

Molecular Properties

Compound Name2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide
PubChem CID20602
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide
SMILESCC[NH+]1CCc2c(O)cccc2C1.[Br-]
InChIInChI=1S/C11H15NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h3-5,13H,2,6-8H2,1H3;1H
InChIKeyHHXJQWUXHSIFMY-UHFFFAOYSA-N
XLogP-2.64
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

6,7-Dihydroxy-1,2,3,4-tetrahydroisoquinoline
CID 36937
6-Isoquinolinol, 1,2,3,4-tetrahydro-2-methyl-
CID 26458
1,2,3,4-Tetrahydroisoquinolin-7-ol
CID 419268
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, hydrobromide (1:1), (1S)-
CID 6419979
1,2,3,4-Tetrahydroisoquinolin-6-ol
CID 26698
1-(3-Hydroxybenzyl)piperidine
CID 826974
1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline hydrobromide
CID 2733730
2-[(Butylamino)methyl]phenol
CID 487839
2-Methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 12582381
Bis[(dimethylamino)methyl]phenol
CID 3018067
2-{[(2-Phenylethyl)amino]methyl}phenol
CID 278475
2-[2-[(2-Hydroxyphenyl)methylamino]ethyl]phenol
CID 59917207

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide?
The IUPAC name of 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide (CID 20602) is 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide.
What is the SMILES notation for 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide?
The canonical SMILES for 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide is CC[NH+]1CCc2c(O)cccc2C1.[Br-].
What is the InChIKey of 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide?
The InChIKey is HHXJQWUXHSIFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h3-5,13H,2,6-8H2,1H3;1H.
What are the key properties of 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide?
2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide has a molecular weight of 258.16 g/mol, XLogP of -2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol bromide is sourced from PubChem (CID 20602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).