2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine

C17H19BrClNO — CID 79433899

IUPAC2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine
SMILESCOc1c(C)cnc(CC(CCl)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H19BrClNO/c1-11-10-20-16(12(2)17(11)21-3)8-14(9-19)13-4-6-15(18)7-5-13/h4-7,10,14H,8-9H2,1-3H3
InChIKeyJJAARYIMXUZJLB-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.03
Rot. Bonds5

About 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine

2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine (PubChem CID 79433899) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine
PubChem CID79433899
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine
SMILESCOc1c(C)cnc(CC(CCl)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H19BrClNO/c1-11-10-20-16(12(2)17(11)21-3)8-14(9-19)13-4-6-15(18)7-5-13/h4-7,10,14H,8-9H2,1-3H3
InChIKeyJJAARYIMXUZJLB-UHFFFAOYSA-N
XLogP5.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine?
The IUPAC name of 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine (CID 79433899) is 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine.
What is the SMILES notation for 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine?
The canonical SMILES for 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine is COc1c(C)cnc(CC(CCl)c2ccc(Br)cc2)c1C.
What is the InChIKey of 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine?
The InChIKey is JJAARYIMXUZJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-11-10-20-16(12(2)17(11)21-3)8-14(9-19)13-4-6-15(18)7-5-13/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine?
2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine has a molecular weight of 368.70 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-3-chloropropyl]-4-methoxy-3,5-dimethylpyridine is sourced from PubChem (CID 79433899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).