4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium

C15H22NO3+ — CID 2195607

IUPAC4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CC#CCOc1ccc(OC)cc1
InChIInChI=1S/C15H21NO3/c1-17-12-5-11-16-10-3-4-13-19-15-8-6-14(18-2)7-9-15/h6-9,16H,5,10-13H2,1-2H3/p+1
InChIKeyPCGPNTFDNQIONV-UHFFFAOYSA-O
MW264.35 g/mol
LogP0.68
Rot. Bonds8

About 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium

4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium (PubChem CID 2195607) has the molecular formula C15H22NO3+ and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium
PubChem CID2195607
Molecular FormulaC15H22NO3+
Molecular Weight264.35 g/mol
Exact Mass264.16
IUPAC Name4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CC#CCOc1ccc(OC)cc1
InChIInChI=1S/C15H21NO3/c1-17-12-5-11-16-10-3-4-13-19-15-8-6-14(18-2)7-9-15/h6-9,16H,5,10-13H2,1-2H3/p+1
InChIKeyPCGPNTFDNQIONV-UHFFFAOYSA-O
XLogP0.68
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
CID 2194762
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
2-(4-ethoxyphenoxy)ethyl-(3-methoxypropyl)azanium
CID 2300114
cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
CID 2195255
2-[2-(4-chlorophenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2280876
3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium
CID 7381462
4-methoxybut-2-ynoxybenzene
CID 130831376
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclopentanamine
CID 2195603
tert-butyl-[3-(4-methoxyphenoxy)propyl]azanium
CID 2249420
16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid
CID 19849502
1-methoxy-4-(4-methoxybutyl)benzene
CID 18345059

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium?
The IUPAC name of 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium (CID 2195607) is 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium.
What is the SMILES notation for 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium?
The canonical SMILES for 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium is COCCC[NH2+]CC#CCOc1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium?
The InChIKey is PCGPNTFDNQIONV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO3/c1-17-12-5-11-16-10-3-4-13-19-15-8-6-14(18-2)7-9-15/h6-9,16H,5,10-13H2,1-2H3/p+1.
What are the key properties of 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium?
4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium has a molecular weight of 264.35 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium is sourced from PubChem (CID 2195607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).