1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid

C14H21NO6 — CID 2977842

IUPAC1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid
SMILESCc1ccccc1OCCNCC(C)O.O=C(O)C(=O)O
InChIInChI=1S/C12H19NO2.C2H2O4/c1-10-5-3-4-6-12(10)15-8-7-13-9-11(2)14;3-1(4)2(5)6/h3-6,11,13-14H,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUPWCXYJLLBEZJL-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.50
Rot. Bonds6

About 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid

1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid (PubChem CID 2977842) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid
PubChem CID2977842
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid
SMILESCc1ccccc1OCCNCC(C)O.O=C(O)C(=O)O
InChIInChI=1S/C12H19NO2.C2H2O4/c1-10-5-3-4-6-12(10)15-8-7-13-9-11(2)14;3-1(4)2(5)6/h3-6,11,13-14H,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUPWCXYJLLBEZJL-UHFFFAOYSA-N
XLogP0.50
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Alprenolol
CID 2119
Metoprolol
CID 4171
Esmolol Hydrochloride
CID 104769
Esmolol
CID 59768
Toliprolol
CID 18047
Alprenolol Hydrochloride
CID 66368
Metoprolol Acid
CID 62936
(+-)-Bunitrolol
CID 2473
Alprenolol, (S)-
CID 204665
1-((1-Methylethyl)amino)-3-(2-propylphenoxy)-2-propanol
CID 43216
O-Demethylmetoprolol
CID 162181
2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)-, (R)-
CID 203685

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid?
The IUPAC name of 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid (CID 2977842) is 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid.
What is the SMILES notation for 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid?
The canonical SMILES for 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid is Cc1ccccc1OCCNCC(C)O.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid?
The InChIKey is UPWCXYJLLBEZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.C2H2O4/c1-10-5-3-4-6-12(10)15-8-7-13-9-11(2)14;3-1(4)2(5)6/h3-6,11,13-14H,7-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid?
1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid has a molecular weight of 299.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenoxy)ethylamino]propan-2-ol;oxalic acid is sourced from PubChem (CID 2977842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).