2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium

C17H28NO3+ — CID 7380011

IUPAC2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESCCCCOc1ccccc1OCC[NH2+]C[C@@H]1CCCO1
InChIInChI=1S/C17H27NO3/c1-2-3-11-20-16-8-4-5-9-17(16)21-13-10-18-14-15-7-6-12-19-15/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3/p+1/t15-/m0/s1
InChIKeyAFGGOXOPTBREJL-HNNXBMFYSA-O
MW294.41 g/mol
LogP1.99
Rot. Bonds10

About 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium

2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium (PubChem CID 7380011) has the molecular formula C17H28NO3+ and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium
PubChem CID7380011
Molecular FormulaC17H28NO3+
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESCCCCOc1ccccc1OCC[NH2+]C[C@@H]1CCCO1
InChIInChI=1S/C17H27NO3/c1-2-3-11-20-16-8-4-5-9-17(16)21-13-10-18-14-15-7-6-12-19-15/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3/p+1/t15-/m0/s1
InChIKeyAFGGOXOPTBREJL-HNNXBMFYSA-O
XLogP1.99
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenoxy)ethyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2430826
2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
CID 2995705
2-(4-chloronaphthalen-1-yl)oxyethyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2300272
N-[(2-butoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46736211
2-(2,3-dihydro-1H-inden-5-yloxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7379438
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 54847592
N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802241
3-(oxolan-2-yl)-1-(2-propoxyphenyl)propan-1-amine
CID 105035854
2-(2-butoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779736
[2-(oxolan-2-yl)-1-(2-propoxyphenyl)ethyl]hydrazine
CID 105198546
[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7196503
N-ethyl-2-(oxolan-2-yl)-1-(2-propoxyphenyl)ethanamine
CID 104659878

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The IUPAC name of 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium (CID 7380011) is 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium is CCCCOc1ccccc1OCC[NH2+]C[C@@H]1CCCO1.
What is the InChIKey of 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium?
The InChIKey is AFGGOXOPTBREJL-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H27NO3/c1-2-3-11-20-16-8-4-5-9-17(16)21-13-10-18-14-15-7-6-12-19-15/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium?
2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium has a molecular weight of 294.41 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 7380011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).