3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine

C16H17Br2N — CID 113456098

IUPAC3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
SMILESCc1ccccc1CC(CBr)Cc1cncc(Br)c1
InChIInChI=1S/C16H17Br2N/c1-12-4-2-3-5-15(12)7-13(9-17)6-14-8-16(18)11-19-10-14/h2-5,8,10-11,13H,6-7,9H2,1H3
InChIKeyXXOXBPMHFWAZHX-UHFFFAOYSA-N
MW383.13 g/mol
LogP4.95
Rot. Bonds5

About 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine

3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine (PubChem CID 113456098) has the molecular formula C16H17Br2N and a molecular weight of 383.13 g/mol. Its IUPAC name is 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
PubChem CID113456098
Molecular FormulaC16H17Br2N
Molecular Weight383.13 g/mol
Exact Mass380.97
IUPAC Name3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
SMILESCc1ccccc1CC(CBr)Cc1cncc(Br)c1
InChIInChI=1S/C16H17Br2N/c1-12-4-2-3-5-15(12)7-13(9-17)6-14-8-16(18)11-19-10-14/h2-5,8,10-11,13H,6-7,9H2,1H3
InChIKeyXXOXBPMHFWAZHX-UHFFFAOYSA-N
XLogP4.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
CID 104813345
3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 115590101
4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
CID 66041337
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
CID 66041139
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
CID 82935081
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole
CID 66041542
2-(5-bromo-3-pyridinyl)-1-(2,3-dimethylphenyl)ethanamine
CID 105036926
1-(2-bromophenyl)-3-(5-bromo-3-pyridinyl)propan-2-ol
CID 104800043
2-(5-bromo-3-pyridinyl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 113454694
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
1-(5-bromo-3-pyridinyl)-N-methyl-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 104802758

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine?
The IUPAC name of 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine (CID 113456098) is 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine.
What is the SMILES notation for 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine?
The canonical SMILES for 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine is Cc1ccccc1CC(CBr)Cc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine?
The InChIKey is XXOXBPMHFWAZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2N/c1-12-4-2-3-5-15(12)7-13(9-17)6-14-8-16(18)11-19-10-14/h2-5,8,10-11,13H,6-7,9H2,1H3.
What are the key properties of 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine?
3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine has a molecular weight of 383.13 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine is sourced from PubChem (CID 113456098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).