4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine

C16H17BrClNO — CID 66042104

IUPAC4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine
SMILESCOc1ccc(CC(CBr)Cc2ccncc2Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-20-15-4-2-12(3-5-15)8-13(10-17)9-14-6-7-19-11-16(14)18/h2-7,11,13H,8-10H2,1H3
InChIKeyGHGYWWXCSWPZRO-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.54
Rot. Bonds6

About 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine

4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine (PubChem CID 66042104) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine
PubChem CID66042104
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine
SMILESCOc1ccc(CC(CBr)Cc2ccncc2Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-20-15-4-2-12(3-5-15)8-13(10-17)9-14-6-7-19-11-16(14)18/h2-7,11,13H,8-10H2,1H3
InChIKeyGHGYWWXCSWPZRO-UHFFFAOYSA-N
XLogP4.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chloro-4-pyridinyl)-3-(4-methoxyphenyl)propan-2-yl]hydrazine
CID 105205447
3-chloro-4-[2-(chloromethyl)-3-(4-methylphenyl)propyl]pyridine
CID 66034144
3-chloro-4-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]pyridine
CID 66048175
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
4-[1-chloro-2-(4-methoxyphenyl)ethyl]pyridine
CID 63016470
2-[(3-chloro-4-pyridinyl)methyl-methylamino]-2-(4-methoxyphenyl)ethanol
CID 71989008
1-[2-(bromomethyl)undecyl]-4-methoxybenzene
CID 66041899
1-[2-(bromomethyl)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
[1-(3-chloro-4-pyridinyl)-3-pyridin-4-ylpropan-2-yl]hydrazine
CID 105212419
4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine
CID 112656009
1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
CID 66042283
2-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1-chloro-4-fluorobenzene
CID 102621383

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine?
The IUPAC name of 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine (CID 66042104) is 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine?
The canonical SMILES for 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine is COc1ccc(CC(CBr)Cc2ccncc2Cl)cc1.
What is the InChIKey of 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine?
The InChIKey is GHGYWWXCSWPZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-20-15-4-2-12(3-5-15)8-13(10-17)9-14-6-7-19-11-16(14)18/h2-7,11,13H,8-10H2,1H3.
What are the key properties of 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine?
4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine has a molecular weight of 354.68 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]-3-chloropyridine is sourced from PubChem (CID 66042104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).