2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine

C19H21NO — CID 11150172

IUPAC2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H21NO/c1-15-7-5-8-17(20-15)9-6-14-21-18-12-10-16(11-13-18)19(2,3)4/h5,7-8,10-13H,14H2,1-4H3
InChIKeyLVEZNCVTONEUNH-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.12
Rot. Bonds2

About 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine

2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine (PubChem CID 11150172) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine
PubChem CID11150172
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H21NO/c1-15-7-5-8-17(20-15)9-6-14-21-18-12-10-16(11-13-18)19(2,3)4/h5,7-8,10-13H,14H2,1-4H3
InChIKeyLVEZNCVTONEUNH-UHFFFAOYSA-N
XLogP4.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine
CID 5311462
2-(4-Ethyl-2,6-dimethylphenoxy)-3,6-dimethyl-4-(pentan-3-yloxy)pyridine
CID 9927970
2-Methyl-6-(3-p-tolyloxy-prop-1-ynyl)pyridine
CID 11481793
4-[1-(4-Methoxyphenyl)ethenyl]-2-methylquinoline
CID 91971313
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
4-(4-Methoxyphenyl)-2-methylpyridine
CID 23371780
2-(4-Methoxyphenyl)-4,6-diphenylpyridine
CID 1719430
1-{4-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-butyl}-2,3-dimethyl-pyridinium
CID 16681765
6-[(4,6-Diphenyl-2-pyridyl)oxy]hexanonitrile
CID 10337448
5-(4-Methoxyphenyl)-2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 10386162
2-Methyl-6-(3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)prop-1-ynyl)pyridine
CID 11265885
4-(4-Butoxy-phenyl)-pyridine
CID 11322127

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine (CID 11150172) is 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine is Cc1cccc(C#CCOc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine?
The InChIKey is LVEZNCVTONEUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-15-7-5-8-17(20-15)9-6-14-21-18-12-10-16(11-13-18)19(2,3)4/h5,7-8,10-13H,14H2,1-4H3.
What are the key properties of 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine?
2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine has a molecular weight of 279.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 11150172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).