[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium

C9H14NO3+ — CID 6920143

IUPAC[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium
SMILESC[NH2+]C[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1
InChIKeyUCTWMZQNUQWSLP-VIFPVBQESA-O
MW184.22 g/mol
LogP-0.68
Rot. Bonds3

About [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium

[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium (PubChem CID 6920143) has the molecular formula C9H14NO3+ and a molecular weight of 184.22 g/mol. Its IUPAC name is [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium
PubChem CID6920143
Molecular FormulaC9H14NO3+
Molecular Weight184.22 g/mol
Exact Mass184.10
IUPAC Name[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium
SMILESC[NH2+]C[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1
InChIKeyUCTWMZQNUQWSLP-VIFPVBQESA-O
XLogP-0.68
TPSA77.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium?
The IUPAC name of [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium (CID 6920143) is [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium.
What is the SMILES notation for [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium?
The canonical SMILES for [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium is C[NH2+]C[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium?
The InChIKey is UCTWMZQNUQWSLP-VIFPVBQESA-O. The full InChI is InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1.
What are the key properties of [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium?
[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium has a molecular weight of 184.22 g/mol, XLogP of -0.68, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium is sourced from PubChem (CID 6920143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).