(3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium

C11H19N2O3+ — CID 173083007

IUPAC(3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium
SMILESC[NH+](Cc1ccc(O)c(O)c1)NCCCO
InChIInChI=1S/C11H18N2O3/c1-13(12-5-2-6-14)8-9-3-4-10(15)11(16)7-9/h3-4,7,12,14-16H,2,5-6,8H2,1H3/p+1
InChIKeyVJKPEWBZEDYLSG-UHFFFAOYSA-O
MW227.28 g/mol
LogP-1.00
Rot. Bonds6

About (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium

(3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium (PubChem CID 173083007) has the molecular formula C11H19N2O3+ and a molecular weight of 227.28 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium
PubChem CID173083007
Molecular FormulaC11H19N2O3+
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name(3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium
SMILESC[NH+](Cc1ccc(O)c(O)c1)NCCCO
InChIInChI=1S/C11H18N2O3/c1-13(12-5-2-6-14)8-9-3-4-10(15)11(16)7-9/h3-4,7,12,14-16H,2,5-6,8H2,1H3/p+1
InChIKeyVJKPEWBZEDYLSG-UHFFFAOYSA-O
XLogP-1.00
TPSA77.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-hydroxyethylamino)-methylazanium
CID 173083001
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol
CID 173195863
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506
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-(3-hydroxypropylamino)-methylazanium?
The IUPAC name of (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium (CID 173083007) is (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium.
What is the SMILES notation for (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium?
The canonical SMILES for (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium is C[NH+](Cc1ccc(O)c(O)c1)NCCCO.
What is the InChIKey of (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium?
The InChIKey is VJKPEWBZEDYLSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N2O3/c1-13(12-5-2-6-14)8-9-3-4-10(15)11(16)7-9/h3-4,7,12,14-16H,2,5-6,8H2,1H3/p+1.
What are the key properties of (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium?
(3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium has a molecular weight of 227.28 g/mol, XLogP of -1.00, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)methyl-(3-hydroxypropylamino)-methylazanium is sourced from PubChem (CID 173083007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).