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

C16H17Br2N — CID 104813345

IUPAC3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
SMILESCc1cccc(CC(CBr)Cc2cncc(Br)c2)c1
InChIInChI=1S/C16H17Br2N/c1-12-3-2-4-13(5-12)6-14(9-17)7-15-8-16(18)11-19-10-15/h2-5,8,10-11,14H,6-7,9H2,1H3
InChIKeyPPLQMNZFFQRDDQ-UHFFFAOYSA-N
MW383.13 g/mol
LogP4.95
Rot. Bonds5

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

3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine (PubChem CID 104813345) has the molecular formula C16H17Br2N and a molecular weight of 383.13 g/mol. Its IUPAC name is 3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
PubChem CID104813345
Molecular FormulaC16H17Br2N
Molecular Weight383.13 g/mol
Exact Mass380.97
IUPAC Name3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
SMILESCc1cccc(CC(CBr)Cc2cncc(Br)c2)c1
InChIInChI=1S/C16H17Br2N/c1-12-3-2-4-13(5-12)6-14(9-17)7-15-8-16(18)11-19-10-15/h2-5,8,10-11,14H,6-7,9H2,1H3
InChIKeyPPLQMNZFFQRDDQ-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-(2-methylphenyl)propyl]pyridine
CID 113456098
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
CID 112645336
N-[(5-bromo-3-pyridinyl)methyl]-1-(3-methylphenyl)methanamine
CID 104796752
2-[(3-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propan-1-amine
CID 104810377
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
1-(5-bromo-3-pyridinyl)-N-ethyl-4-(3-methylphenyl)butan-2-amine
CID 105181327
2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene
CID 66041103
1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol
CID 105126440
3-(5-bromo-3-pyridinyl)-2-(3-methylphenyl)propanamide
CID 161130883
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 66042511
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine?
The IUPAC name of 3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine (CID 104813345) is 3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine.
What is the SMILES notation for 3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine?
The canonical SMILES for 3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine is Cc1cccc(CC(CBr)Cc2cncc(Br)c2)c1.
What is the InChIKey of 3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine?
The InChIKey is PPLQMNZFFQRDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2N/c1-12-3-2-4-13(5-12)6-14(9-17)7-15-8-16(18)11-19-10-15/h2-5,8,10-11,14H,6-7,9H2,1H3.
What are the key properties of 3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine?
3-bromo-5-[2-(bromomethyl)-3-(3-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-(3-methylphenyl)propyl]pyridine is sourced from PubChem (CID 104813345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).