2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole

C13H15BrN2O — CID 61097381

IUPAC2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole
SMILESCOc1cccc(CC(Br)Cc2ncc[nH]2)c1
InChIInChI=1S/C13H15BrN2O/c1-17-12-4-2-3-10(8-12)7-11(14)9-13-15-5-6-16-13/h2-6,8,11H,7,9H2,1H3,(H,15,16)
InChIKeySPONVORBNJLRKS-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole

2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole (PubChem CID 61097381) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole
PubChem CID61097381
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole
SMILESCOc1cccc(CC(Br)Cc2ncc[nH]2)c1
InChIInChI=1S/C13H15BrN2O/c1-17-12-4-2-3-10(8-12)7-11(14)9-13-15-5-6-16-13/h2-6,8,11H,7,9H2,1H3,(H,15,16)
InChIKeySPONVORBNJLRKS-UHFFFAOYSA-N
XLogP2.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-imidazol-2-yl)-3-(3-methoxyphenyl)propan-2-one
CID 43162782
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
N-[2-(1H-imidazol-2-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 115620121
N-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54976078
N-ethyl-N-(1H-imidazol-2-ylmethyl)-3-methoxyaniline
CID 59708993
2-(3-methoxyphenyl)-1-pyrimidin-2-ylethanamine
CID 62600114
2-(2-bromo-4-methylpentyl)-1H-imidazole
CID 61096577
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 61086262
[2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane
CID 114458981
2-[2-bromo-2-(3-bromo-4-methoxyphenyl)ethyl]-1H-imidazole
CID 61095982
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole?
The IUPAC name of 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole (CID 61097381) is 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole.
What is the SMILES notation for 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole?
The canonical SMILES for 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole is COc1cccc(CC(Br)Cc2ncc[nH]2)c1.
What is the InChIKey of 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole?
The InChIKey is SPONVORBNJLRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-17-12-4-2-3-10(8-12)7-11(14)9-13-15-5-6-16-13/h2-6,8,11H,7,9H2,1H3,(H,15,16).
What are the key properties of 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole?
2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole has a molecular weight of 295.18 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole is sourced from PubChem (CID 61097381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).