tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium

C15H22NO2+ — CID 2194762

IUPACtert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
SMILESCOc1ccc(OCC#CC[NH2+]C(C)(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-15(2,3)16-11-5-6-12-18-14-9-7-13(17-4)8-10-14/h7-10,16H,11-12H2,1-4H3/p+1
InChIKeyLWZCTGITCKYSHH-UHFFFAOYSA-O
MW248.35 g/mol
LogP1.44
Rot. Bonds4

About tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium

tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium (PubChem CID 2194762) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium.

Molecular Properties

Compound Nametert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
PubChem CID2194762
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Nametert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
SMILESCOc1ccc(OCC#CC[NH2+]C(C)(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-15(2,3)16-11-5-6-12-18-14-9-7-13(17-4)8-10-14/h7-10,16H,11-12H2,1-4H3/p+1
InChIKeyLWZCTGITCKYSHH-UHFFFAOYSA-O
XLogP1.44
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-(4-methoxyphenoxy)propyl]azanium
CID 2249420
4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium
CID 2195607
cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
CID 2195255
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclopentanamine
CID 2195603
tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium
CID 2262208
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
1-(4-methoxyphenoxy)-2-methylpropan-2-amine
CID 18349748
4-methoxybut-2-ynoxybenzene
CID 130831376
2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11150172
(2S,6S)-4-[4-(4-methoxyphenoxy)but-2-ynyl]-2,6-dimethylmorpholine
CID 2194966
1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene
CID 157373203
1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene
CID 130478553

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium?
The IUPAC name of tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium (CID 2194762) is tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium.
What is the SMILES notation for tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium?
The canonical SMILES for tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium is COc1ccc(OCC#CC[NH2+]C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium?
The InChIKey is LWZCTGITCKYSHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO2/c1-15(2,3)16-11-5-6-12-18-14-9-7-13(17-4)8-10-14/h7-10,16H,11-12H2,1-4H3/p+1.
What are the key properties of tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium?
tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium has a molecular weight of 248.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium is sourced from PubChem (CID 2194762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).