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

C17H19ClN2O — CID 61492800

IUPAC1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole
SMILESCc1ccc(OCCCn2ccnc2)c(C#CCCCl)c1
InChIInChI=1S/C17H19ClN2O/c1-15-6-7-17(16(13-15)5-2-3-8-18)21-12-4-10-20-11-9-19-14-20/h6-7,9,11,13-14H,3-4,8,10,12H2,1H3
InChIKeyRVBUJKVFSNNNEW-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.64
Rot. Bonds6

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

1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole (PubChem CID 61492800) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole.

Molecular Properties

Compound Name1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole
PubChem CID61492800
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole
SMILESCc1ccc(OCCCn2ccnc2)c(C#CCCCl)c1
InChIInChI=1S/C17H19ClN2O/c1-15-6-7-17(16(13-15)5-2-3-8-18)21-12-4-10-20-11-9-19-14-20/h6-7,9,11,13-14H,3-4,8,10,12H2,1H3
InChIKeyRVBUJKVFSNNNEW-UHFFFAOYSA-N
XLogP3.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]propyl]imidazole
CID 83137561
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(3-imidazol-1-ylpropoxy)-4-methylaniline
CID 54961228
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
1-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]imidazole
CID 2923427
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
1-[2-(3-imidazol-1-ylpropoxy)-5-methylphenyl]butan-2-amine
CID 63326379
1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
CID 2995325
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
CID 82917400

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole?
The IUPAC name of 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole (CID 61492800) is 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole.
What is the SMILES notation for 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole?
The canonical SMILES for 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole is Cc1ccc(OCCCn2ccnc2)c(C#CCCCl)c1.
What is the InChIKey of 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole?
The InChIKey is RVBUJKVFSNNNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-15-6-7-17(16(13-15)5-2-3-8-18)21-12-4-10-20-11-9-19-14-20/h6-7,9,11,13-14H,3-4,8,10,12H2,1H3.
What are the key properties of 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole?
1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole has a molecular weight of 302.81 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole is sourced from PubChem (CID 61492800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).