2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine

C17H16ClNO — CID 115982307

IUPAC2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
SMILESCc1cc(C#CCCl)ccc1OCc1ncccc1C
InChIInChI=1S/C17H16ClNO/c1-13-5-4-10-19-16(13)12-20-17-8-7-15(6-3-9-18)11-14(17)2/h4-5,7-8,10-11H,9,12H2,1-2H3
InChIKeyMLQRKEYLBKASLY-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.87
Rot. Bonds3

About 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine

2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine (PubChem CID 115982307) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
PubChem CID115982307
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
SMILESCc1cc(C#CCCl)ccc1OCc1ncccc1C
InChIInChI=1S/C17H16ClNO/c1-13-5-4-10-19-16(13)12-20-17-8-7-15(6-3-9-18)11-14(17)2/h4-5,7-8,10-11H,9,12H2,1-2H3
InChIKeyMLQRKEYLBKASLY-UHFFFAOYSA-N
XLogP3.87
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine?
The IUPAC name of 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine (CID 115982307) is 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine.
What is the SMILES notation for 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine?
The canonical SMILES for 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine is Cc1cc(C#CCCl)ccc1OCc1ncccc1C.
What is the InChIKey of 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine?
The InChIKey is MLQRKEYLBKASLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-13-5-4-10-19-16(13)12-20-17-8-7-15(6-3-9-18)11-14(17)2/h4-5,7-8,10-11H,9,12H2,1-2H3.
What are the key properties of 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine?
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine has a molecular weight of 285.77 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine is sourced from PubChem (CID 115982307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).