4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium

C13H25N2O3+ — CID 174847471

IUPAC4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2.C5H14NO/c9-4-3-6-1-2-7(10)8(11)5-6;1-6(2,3)4-5-7/h1-2,5,10-11H,3-4,9H2;7H,4-5H2,1-3H3/q;+1
InChIKeyFCYUMFVVKYZNLH-UHFFFAOYSA-N
MW257.35 g/mol
LogP0.28
Rot. Bonds4

About 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium

4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium (PubChem CID 174847471) has the molecular formula C13H25N2O3+ and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium
PubChem CID174847471
Molecular FormulaC13H25N2O3+
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2.C5H14NO/c9-4-3-6-1-2-7(10)8(11)5-6;1-6(2,3)4-5-7/h1-2,5,10-11H,3-4,9H2;7H,4-5H2,1-3H3/q;+1
InChIKeyFCYUMFVVKYZNLH-UHFFFAOYSA-N
XLogP0.28
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
4-(2-aminoethyl)benzene-1,2-diol;piperazine
CID 174812852
4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
CID 174886468
4-[2-(tritioamino)ethyl]benzene-1,2-diol
CID 54417146
4-(2-aminoethyl)-2-(aminomethyl)phenol
CID 105433039
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
CID 90477542
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
4-(2-aminoethyl)-2-chlorophenol;hydrobromide
CID 67045103

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium (CID 174847471) is 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is FCYUMFVVKYZNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C5H14NO/c9-4-3-6-1-2-7(10)8(11)5-6;1-6(2,3)4-5-7/h1-2,5,10-11H,3-4,9H2;7H,4-5H2,1-3H3/q;+1.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium?
4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 257.35 g/mol, XLogP of 0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 174847471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).