1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid

C11H22N2O5S — CID 23042492

IUPAC1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid
SMILESCCN(C(C)O)C1(C)C=CC=CC1N.O=S(=O)(O)O
InChIInChI=1S/C11H20N2O.H2O4S/c1-4-13(9(2)14)11(3)8-6-5-7-10(11)12;1-5(2,3)4/h5-10,14H,4,12H2,1-3H3;(H2,1,2,3,4)
InChIKeyBCAJEDIIIKJVKI-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.21
Rot. Bonds3

About 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid

1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid (PubChem CID 23042492) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid.

Molecular Properties

Compound Name1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid
PubChem CID23042492
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid
SMILESCCN(C(C)O)C1(C)C=CC=CC1N.O=S(=O)(O)O
InChIInChI=1S/C11H20N2O.H2O4S/c1-4-13(9(2)14)11(3)8-6-5-7-10(11)12;1-5(2,3)4/h5-10,14H,4,12H2,1-3H3;(H2,1,2,3,4)
InChIKeyBCAJEDIIIKJVKI-UHFFFAOYSA-N
XLogP0.21
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid?
The IUPAC name of 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid (CID 23042492) is 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid.
What is the SMILES notation for 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid?
The canonical SMILES for 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid is CCN(C(C)O)C1(C)C=CC=CC1N.O=S(=O)(O)O.
What is the InChIKey of 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid?
The InChIKey is BCAJEDIIIKJVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O.H2O4S/c1-4-13(9(2)14)11(3)8-6-5-7-10(11)12;1-5(2,3)4/h5-10,14H,4,12H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid?
1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid has a molecular weight of 294.37 g/mol, XLogP of 0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-1-methylcyclohexa-2,4-dien-1-yl)-ethylamino]ethanol;sulfuric acid is sourced from PubChem (CID 23042492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).