2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole

C12H13ClN2O — CID 61086262

IUPAC2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole
SMILESCOc1ccc(C(Cl)Cc2ncc[nH]2)cc1
InChIInChI=1S/C12H13ClN2O/c1-16-10-4-2-9(3-5-10)11(13)8-12-14-6-7-15-12/h2-7,11H,8H2,1H3,(H,14,15)
InChIKeyMCCAMNBPTLOUAN-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.94
Rot. Bonds4

About 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole

2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole (PubChem CID 61086262) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole
PubChem CID61086262
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole
SMILESCOc1ccc(C(Cl)Cc2ncc[nH]2)cc1
InChIInChI=1S/C12H13ClN2O/c1-16-10-4-2-9(3-5-10)11(13)8-12-14-6-7-15-12/h2-7,11H,8H2,1H3,(H,14,15)
InChIKeyMCCAMNBPTLOUAN-UHFFFAOYSA-N
XLogP2.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.94
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

2-[2-chloro-2-(4-iodophenyl)ethyl]-1H-imidazole
CID 61085033
2-[2-(4-bromophenyl)-2-chloroethyl]-1H-imidazole
CID 61086063
4-[1-chloro-2-(1H-imidazol-2-yl)ethyl]pyridine
CID 114996059
2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole
CID 79217007
2-[2-chloro-2-(3,4-difluorophenyl)ethyl]-1H-imidazole
CID 61085454
2-[2-chloro-2-(3-chloro-4-iodophenyl)ethyl]-1H-imidazole
CID 103210719
2-[2-chloro-2-(2,3-dihydro-1H-inden-5-yl)ethyl]-1H-imidazole
CID 61085662
2-(1H-imidazol-2-yl)-1-(3-methoxyphenyl)ethanol
CID 61080490
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
4-[1-chloro-2-(4-methoxyphenyl)ethyl]pyridine
CID 63016470
3-(1H-imidazol-2-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 57004426
2-[2-bromo-2-(3-bromo-4-methoxyphenyl)ethyl]-1H-imidazole
CID 61095982

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole?
The IUPAC name of 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole (CID 61086262) is 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole.
What is the SMILES notation for 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole?
The canonical SMILES for 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole is COc1ccc(C(Cl)Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole?
The InChIKey is MCCAMNBPTLOUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-16-10-4-2-9(3-5-10)11(13)8-12-14-6-7-15-12/h2-7,11H,8H2,1H3,(H,14,15).
What are the key properties of 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole?
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole has a molecular weight of 236.70 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole is sourced from PubChem (CID 61086262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).