1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C9H11BrClN — CID 174787793

IUPAC1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESBrC1NCCc2ccccc21.Cl
InChIInChI=1S/C9H10BrN.ClH/c10-9-8-4-2-1-3-7(8)5-6-11-9;/h1-4,9,11H,5-6H2;1H
InChIKeyCEUUHERYRHWNID-UHFFFAOYSA-N
MW248.55 g/mol
LogP2.65
Rot. Bonds

About 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride

1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 174787793) has the molecular formula C9H11BrClN and a molecular weight of 248.55 g/mol. Its IUPAC name is 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID174787793
Molecular FormulaC9H11BrClN
Molecular Weight248.55 g/mol
Exact Mass246.98
IUPAC Name1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESBrC1NCCc2ccccc21.Cl
InChIInChI=1S/C9H10BrN.ClH/c10-9-8-4-2-1-3-7(8)5-6-11-9;/h1-4,9,11H,5-6H2;1H
InChIKeyCEUUHERYRHWNID-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
1,2,3,4-tetrahydroisoquinolin-1-ylmethanol
CID 51358587
(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
(1R)-1-(furan-2-yl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 168869361
1-[10-(1,2,3,4-tetrahydroisoquinolin-1-yl)decyl]-1,2,3,4-tetrahydroisoquinoline
CID 20976200
(1R)-1-(2-methylthiophen-3-yl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 168869352
1-(cyclopropylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 64905082
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
1-prop-1-en-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 79177948
5,6,7,11b-tetrahydro-4aH-benzo[d][1]benzazepine
CID 18616178
1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid
CID 57470154
N,N-dimethyl-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanamine
CID 92983298

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 174787793) is 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride is BrC1NCCc2ccccc21.Cl.
What is the InChIKey of 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is CEUUHERYRHWNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN.ClH/c10-9-8-4-2-1-3-7(8)5-6-11-9;/h1-4,9,11H,5-6H2;1H.
What are the key properties of 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 248.55 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 174787793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).