4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium

C15H19ClNO2+ — CID 7379066

IUPAC4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESClc1ccc(OCC#CC[NH2+]C[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H18ClNO2/c16-13-5-7-14(8-6-13)18-10-2-1-9-17-12-15-4-3-11-19-15/h5-8,15,17H,3-4,9-12H2/p+1/t15-/m0/s1
InChIKeySFRVGFANGITNGW-HNNXBMFYSA-O
MW280.77 g/mol
LogP1.46
Rot. Bonds5

About 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium

4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium (PubChem CID 7379066) has the molecular formula C15H19ClNO2+ and a molecular weight of 280.77 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium
PubChem CID7379066
Molecular FormulaC15H19ClNO2+
Molecular Weight280.77 g/mol
Exact Mass280.11
IUPAC Name4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESClc1ccc(OCC#CC[NH2+]C[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H18ClNO2/c16-13-5-7-14(8-6-13)18-10-2-1-9-17-12-15-4-3-11-19-15/h5-8,15,17H,3-4,9-12H2/p+1/t15-/m0/s1
InChIKeySFRVGFANGITNGW-HNNXBMFYSA-O
XLogP1.46
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[(2S)-3-(4-chlorophenoxy)-2-methylpropyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6945380
[(2R)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylazaniumyl]propoxy]phenoxy]propyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7127778
2-(4-chlorophenoxy)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733141
2-(4-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 9295205
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
4-[(4-chlorophenoxy)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 895178
2-(4-chloronaphthalen-1-yl)oxyethyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2300272
2-[(4-iodophenoxy)methyl]oxolane
CID 60644314
2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
CID 19849488
2-(2,3-dihydro-1H-inden-5-yloxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7379438
5-chloro-2-[(4-chlorophenoxy)methyl]-1-(oxolan-2-ylmethyl)benzimidazole
CID 46310104
potassium trifluoro-[4-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63677667

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The IUPAC name of 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium (CID 7379066) is 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium is Clc1ccc(OCC#CC[NH2+]C[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The InChIKey is SFRVGFANGITNGW-HNNXBMFYSA-O. The full InChI is InChI=1S/C15H18ClNO2/c16-13-5-7-14(8-6-13)18-10-2-1-9-17-12-15-4-3-11-19-15/h5-8,15,17H,3-4,9-12H2/p+1/t15-/m0/s1.
What are the key properties of 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium?
4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium has a molecular weight of 280.77 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)but-2-ynyl-[[(2S)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 7379066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).