5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride

C12H14BrCl2N — CID 45260385

IUPAC5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESCl.Clc1ccc(Br)cc1CC1=CCCNC1
InChIInChI=1S/C12H13BrClN.ClH/c13-11-3-4-12(14)10(7-11)6-9-2-1-5-15-8-9;/h2-4,7,15H,1,5-6,8H2;1H
InChIKeyZSUROHGLVDIKEN-UHFFFAOYSA-N
MW323.06 g/mol
LogP3.99
Rot. Bonds2

About 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride

5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride (PubChem CID 45260385) has the molecular formula C12H14BrCl2N and a molecular weight of 323.06 g/mol. Its IUPAC name is 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride.

Molecular Properties

Compound Name5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride
PubChem CID45260385
Molecular FormulaC12H14BrCl2N
Molecular Weight323.06 g/mol
Exact Mass320.97
IUPAC Name5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESCl.Clc1ccc(Br)cc1CC1=CCCNC1
InChIInChI=1S/C12H13BrClN.ClH/c13-11-3-4-12(14)10(7-11)6-9-2-1-5-15-8-9;/h2-4,7,15H,1,5-6,8H2;1H
InChIKeyZSUROHGLVDIKEN-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.06
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-[(E)-2-(5-bromo-2-chlorophenyl)ethenyl]-4-(4-fluorophenyl)piperidine
CID 44447596
(3R)-3-[(E)-2-(5-bromo-2-chlorophenyl)ethenyl]piperidine
CID 44447600
(5-Bromo-2-chlorophenyl)methanamine
CID 43378979
[(5-Bromo-2-chlorophenyl)methyl](methyl)amine
CID 43378980
(5-Bromo-2-chlorophenyl)methanamine hydrochloride
CID 67437601
4-(2-Chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
CID 71757822
(3R,4R)-3-[2-(5-bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine;hydrochloride
CID 9950618
(3S,4S)-3-[3-(5-bromo-2-chlorophenyl)propyl]-4-fluoropiperidine;hydrochloride
CID 45260339
(3S,4S)-3-[(5-bromo-2-chlorophenyl)methyl]-4-fluoropiperidine;hydrochloride
CID 45260390
3-[(E)-2-(5-bromo-2-chlorophenyl)ethenyl]piperidine;hydrochloride
CID 45260392
5-[(5-Bromo-2-chlorophenyl)methyl]-4-fluoro-1,2,3,6-tetrahydropyridine;hydrochloride
CID 45264323
3-[2-(5-Bromo-2-chlorophenyl)ethyl]piperidine;hydrochloride
CID 45264334

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride?
The IUPAC name of 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride (CID 45260385) is 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride.
What is the SMILES notation for 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride?
The canonical SMILES for 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride is Cl.Clc1ccc(Br)cc1CC1=CCCNC1.
What is the InChIKey of 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride?
The InChIKey is ZSUROHGLVDIKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN.ClH/c13-11-3-4-12(14)10(7-11)6-9-2-1-5-15-8-9;/h2-4,7,15H,1,5-6,8H2;1H.
What are the key properties of 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride?
5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride has a molecular weight of 323.06 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,6-tetrahydropyridine;hydrochloride is sourced from PubChem (CID 45260385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).