4-(chloromethyl)-1-(3-phenoxypropyl)imidazole

C13H15ClN2O — CID 106720865

IUPAC4-(chloromethyl)-1-(3-phenoxypropyl)imidazole
SMILESClCc1cn(CCCOc2ccccc2)cn1
InChIInChI=1S/C13H15ClN2O/c14-9-12-10-16(11-15-12)7-4-8-17-13-5-2-1-3-6-13/h1-3,5-6,10-11H,4,7-9H2
InChIKeyJYPRQXNMGIJHOZ-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.09
Rot. Bonds6

About 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole

4-(chloromethyl)-1-(3-phenoxypropyl)imidazole (PubChem CID 106720865) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-phenoxypropyl)imidazole
PubChem CID106720865
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-(chloromethyl)-1-(3-phenoxypropyl)imidazole
SMILESClCc1cn(CCCOc2ccccc2)cn1
InChIInChI=1S/C13H15ClN2O/c14-9-12-10-16(11-15-12)7-4-8-17-13-5-2-1-3-6-13/h1-3,5-6,10-11H,4,7-9H2
InChIKeyJYPRQXNMGIJHOZ-UHFFFAOYSA-N
XLogP3.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[1-(3-phenoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 106720444
4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole
CID 106720831
4-(chloromethyl)-1-[2-(2-ethoxyphenoxy)ethyl]imidazole
CID 106720878
2-(3-phenoxypropyl)isoindole
CID 23727767
1-[1-(2-phenoxyethyl)imidazol-4-yl]propan-2-amine
CID 106721144
4-(chloromethyl)-1-(2-thiophen-2-ylethyl)imidazole
CID 106720766
5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole
CID 55108949
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
3,5-dibromo-1-(3-phenoxypropyl)pyrazole
CID 114692667
4-(chloromethyl)-1-[(2-fluorophenyl)methyl]imidazole
CID 106720825
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole?
The IUPAC name of 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole (CID 106720865) is 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole.
What is the SMILES notation for 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole?
The canonical SMILES for 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole is ClCc1cn(CCCOc2ccccc2)cn1.
What is the InChIKey of 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole?
The InChIKey is JYPRQXNMGIJHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-9-12-10-16(11-15-12)7-4-8-17-13-5-2-1-3-6-13/h1-3,5-6,10-11H,4,7-9H2.
What are the key properties of 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole?
4-(chloromethyl)-1-(3-phenoxypropyl)imidazole has a molecular weight of 250.73 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-phenoxypropyl)imidazole is sourced from PubChem (CID 106720865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).