3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine

C17H16ClNO — CID 102878103

IUPAC3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
SMILESCc1cncc(COc2ccc(C)cc2C#CCCl)c1
InChIInChI=1S/C17H16ClNO/c1-13-5-6-17(16(9-13)4-3-7-18)20-12-15-8-14(2)10-19-11-15/h5-6,8-11H,7,12H2,1-2H3
InChIKeyWEQUVTPVVDEFMC-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.87
Rot. Bonds3

About 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine

3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine (PubChem CID 102878103) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine.

Molecular Properties

Compound Name3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
PubChem CID102878103
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
SMILESCc1cncc(COc2ccc(C)cc2C#CCCl)c1
InChIInChI=1S/C17H16ClNO/c1-13-5-6-17(16(9-13)4-3-7-18)20-12-15-8-14(2)10-19-11-15/h5-6,8-11H,7,12H2,1-2H3
InChIKeyWEQUVTPVVDEFMC-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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Related Compounds

4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole
CID 60873086
2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 60799542
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
3-[2-[(5-methyl-3-pyridinyl)methoxy]phenyl]prop-2-yn-1-amine
CID 102878125
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine?
The IUPAC name of 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine (CID 102878103) is 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine.
What is the SMILES notation for 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine?
The canonical SMILES for 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine is Cc1cncc(COc2ccc(C)cc2C#CCCl)c1.
What is the InChIKey of 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine?
The InChIKey is WEQUVTPVVDEFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-13-5-6-17(16(9-13)4-3-7-18)20-12-15-8-14(2)10-19-11-15/h5-6,8-11H,7,12H2,1-2H3.
What are the key properties of 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine?
3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-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 3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine is sourced from PubChem (CID 102878103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).