3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid

C18H25NO6S — CID 46780268

IUPAC3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid
SMILESCCOc1ccccc1OC(c1ccccc1)C(O)CN.CS(=O)(=O)O
InChIInChI=1S/C17H21NO3.CH4O3S/c1-2-20-15-10-6-7-11-16(15)21-17(14(19)12-18)13-8-4-3-5-9-13;1-5(2,3)4/h3-11,14,17,19H,2,12,18H2,1H3;1H3,(H,2,3,4)
InChIKeyYLWMFGZOMMEAOU-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.03
Rot. Bonds7

About 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid

3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid (PubChem CID 46780268) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid.

Molecular Properties

Compound Name3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid
PubChem CID46780268
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid
SMILESCCOc1ccccc1OC(c1ccccc1)C(O)CN.CS(=O)(=O)O
InChIInChI=1S/C17H21NO3.CH4O3S/c1-2-20-15-10-6-7-11-16(15)21-17(14(19)12-18)13-8-4-3-5-9-13;1-5(2,3)4/h3-11,14,17,19H,2,12,18H2,1H3;1H3,(H,2,3,4)
InChIKeyYLWMFGZOMMEAOU-UHFFFAOYSA-N
XLogP2.03
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol
CID 70987584
3-(2-ethoxyphenoxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine
CID 23458367
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
2-(2-ethoxyphenoxy)-1-phenylethanol
CID 60730563
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182
(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate
CID 88922222
1-(2-ethoxyphenyl)-2-methoxy-2-phenylethanol
CID 116757008
2-ethoxy-1-(2-ethoxyphenyl)-2-phenylethanol
CID 116757235
1-(2-ethoxyphenyl)-2-hydroxy-2-phenylethanone
CID 22096604
(2-ethoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 115795717
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
2-(2-ethoxyphenoxy)propane-1,3-diol
CID 3030872

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid?
The IUPAC name of 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid (CID 46780268) is 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid.
What is the SMILES notation for 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid?
The canonical SMILES for 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid is CCOc1ccccc1OC(c1ccccc1)C(O)CN.CS(=O)(=O)O.
What is the InChIKey of 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid?
The InChIKey is YLWMFGZOMMEAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3.CH4O3S/c1-2-20-15-10-6-7-11-16(15)21-17(14(19)12-18)13-8-4-3-5-9-13;1-5(2,3)4/h3-11,14,17,19H,2,12,18H2,1H3;1H3,(H,2,3,4).
What are the key properties of 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid?
3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid has a molecular weight of 383.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-ethoxyphenoxy)-1-phenylpropan-2-ol;methanesulfonic acid is sourced from PubChem (CID 46780268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).