(3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium

C10H17N2O3+ — CID 173083001

IUPAC(3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium
SMILESC[NH+](Cc1ccc(O)c(O)c1)NCCO
InChIInChI=1S/C10H16N2O3/c1-12(11-4-5-13)7-8-2-3-9(14)10(15)6-8/h2-3,6,11,13-15H,4-5,7H2,1H3/p+1
InChIKeyAIGJJIVGZMSKPC-UHFFFAOYSA-O
MW213.26 g/mol
LogP-1.39
Rot. Bonds5

About (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium

(3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium (PubChem CID 173083001) has the molecular formula C10H17N2O3+ and a molecular weight of 213.26 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium
PubChem CID173083001
Molecular FormulaC10H17N2O3+
Molecular Weight213.26 g/mol
Exact Mass213.12
IUPAC Name(3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium
SMILESC[NH+](Cc1ccc(O)c(O)c1)NCCO
InChIInChI=1S/C10H16N2O3/c1-12(11-4-5-13)7-8-2-3-9(14)10(15)6-8/h2-3,6,11,13-15H,4-5,7H2,1H3/p+1
InChIKeyAIGJJIVGZMSKPC-UHFFFAOYSA-O
XLogP-1.39
TPSA77.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium
CID 173083007
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol
CID 173195863
4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
CID 71379239
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
CID 113357899
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol
CID 28724969
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium?
The IUPAC name of (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium (CID 173083001) is (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium.
What is the SMILES notation for (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium?
The canonical SMILES for (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium is C[NH+](Cc1ccc(O)c(O)c1)NCCO.
What is the InChIKey of (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium?
The InChIKey is AIGJJIVGZMSKPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N2O3/c1-12(11-4-5-13)7-8-2-3-9(14)10(15)6-8/h2-3,6,11,13-15H,4-5,7H2,1H3/p+1.
What are the key properties of (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium?
(3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium has a molecular weight of 213.26 g/mol, XLogP of -1.39, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)methyl-(2-hydroxyethylamino)-methylazanium is sourced from PubChem (CID 173083001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).