3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline

C10H12BrN — CID 71381550

IUPAC3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESBrCC1Cc2ccccc2CN1
InChIInChI=1S/C10H12BrN/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-4,10,12H,5-7H2
InChIKeyJHUMBCOHJAZMJK-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.10
Rot. Bonds1

About 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline

3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 71381550) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID71381550
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESBrCC1Cc2ccccc2CN1
InChIInChI=1S/C10H12BrN/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-4,10,12H,5-7H2
InChIKeyJHUMBCOHJAZMJK-UHFFFAOYSA-N
XLogP2.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;hydrochloride
CID 156592430
6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
CID 133054244
N-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)ethanamine
CID 10822718
(3R)-3-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59084899
(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 100971194
(3R)-3-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59639486
3-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 15697325
(3S)-3-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
CID 169157721
3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 115104278
1-(4-methylphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)methanimine
CID 11086653
(3R)-3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 112736433

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline (CID 71381550) is 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline is BrCC1Cc2ccccc2CN1.
What is the InChIKey of 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JHUMBCOHJAZMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-4,10,12H,5-7H2.
What are the key properties of 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline?
3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 226.12 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 71381550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).