1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole

C13H15IN2O — CID 2995325

IUPAC1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
SMILESCc1cc(I)ccc1OCCCn1ccnc1
InChIInChI=1S/C13H15IN2O/c1-11-9-12(14)3-4-13(11)17-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3
InChIKeyVOKKDQAOBIPLHK-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.27
Rot. Bonds5

About 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole

1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole (PubChem CID 2995325) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole.

Molecular Properties

Compound Name1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
PubChem CID2995325
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC Name1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
SMILESCc1cc(I)ccc1OCCCn1ccnc1
InChIInChI=1S/C13H15IN2O/c1-11-9-12(14)3-4-13(11)17-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3
InChIKeyVOKKDQAOBIPLHK-UHFFFAOYSA-N
XLogP3.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
CID 63216731
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
CID 82917400
1-[6-(4-chloro-2-methylphenoxy)hexyl]imidazole;hydrochloride
CID 18921924
2-(3-imidazol-1-ylpropoxy)-4-methylaniline
CID 54961228
1-[4-(2,3,5-trimethylphenoxy)butyl]imidazole
CID 2843850
8-(3-imidazol-1-ylpropoxy)-2-methylquinoline
CID 75499778
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
1-[5-(2,4,6-trimethylphenoxy)pentyl]imidazole
CID 2850907
1-[4-(2,4,6-trimethylphenoxy)butyl]imidazole;hydrochloride
CID 2851015
1-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]imidazole
CID 2923427
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride
CID 6457208

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole?
The IUPAC name of 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole (CID 2995325) is 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole.
What is the SMILES notation for 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole?
The canonical SMILES for 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole is Cc1cc(I)ccc1OCCCn1ccnc1.
What is the InChIKey of 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole?
The InChIKey is VOKKDQAOBIPLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c1-11-9-12(14)3-4-13(11)17-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3.
What are the key properties of 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole?
1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole has a molecular weight of 342.18 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole is sourced from PubChem (CID 2995325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).