4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide

C9H15BrN2O2 — CID 90677984

IUPAC4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
SMILESBr.CNCCc1cc(O)c(O)cc1N
InChIInChI=1S/C9H14N2O2.BrH/c1-11-3-2-6-4-8(12)9(13)5-7(6)10;/h4-5,11-13H,2-3,10H2,1H3;1H
InChIKeyCDKVVYQOYYARBJ-UHFFFAOYSA-N
MW263.13 g/mol
LogP1.02
Rot. Bonds3

About 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide

4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide (PubChem CID 90677984) has the molecular formula C9H15BrN2O2 and a molecular weight of 263.13 g/mol. Its IUPAC name is 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
PubChem CID90677984
Molecular FormulaC9H15BrN2O2
Molecular Weight263.13 g/mol
Exact Mass262.03
IUPAC Name4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
SMILESBr.CNCCc1cc(O)c(O)cc1N
InChIInChI=1S/C9H14N2O2.BrH/c1-11-3-2-6-4-8(12)9(13)5-7(6)10;/h4-5,11-13H,2-3,10H2,1H3;1H
InChIKeyCDKVVYQOYYARBJ-UHFFFAOYSA-N
XLogP1.02
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dihydroxyindoline
CID 147311
6-Aminodopamine
CID 170045
1,2-Benzenediol, 4-amino-5-(2-aminopropyl)-
CID 131148
5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate
CID 177476721
5,6-Dihydroxyindoline hydrobromide
CID 22020437
4-Amino-5-(3-amino-2-methylbutan-2-yl)benzene-1,2-diol;hydrobromide
CID 90678000
4-Amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide
CID 90678002
4-Amino-5-[2-(dimethylamino)ethyl]benzene-1,2-diol;dihydrobromide
CID 90678004
2-(2-Amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide
CID 90678005
6-Nitrodopamine
CID 10932412
4-[(3-Hydroxyanilino)methyl]benzene-1,2-diol
CID 21321421
4-[(3,4-Dihydroxyanilino)methyl]benzene-1,2-diol
CID 58083466

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide (CID 90677984) is 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide is Br.CNCCc1cc(O)c(O)cc1N.
What is the InChIKey of 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide?
The InChIKey is CDKVVYQOYYARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.BrH/c1-11-3-2-6-4-8(12)9(13)5-7(6)10;/h4-5,11-13H,2-3,10H2,1H3;1H.
What are the key properties of 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide?
4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide has a molecular weight of 263.13 g/mol, XLogP of 1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 90677984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).