4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide

C8H12BrNO3 — CID 69301121

IUPAC4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
SMILESBr.NC(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3.BrH/c9-8(12)4-5-1-2-6(10)7(11)3-5;/h1-3,8,10-12H,4,9H2;1H
InChIKeyXPDWEEOUGRZNSY-UHFFFAOYSA-N
MW250.09 g/mol
LogP0.50
Rot. Bonds2

About 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide

4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide (PubChem CID 69301121) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
PubChem CID69301121
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
SMILESBr.NC(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3.BrH/c9-8(12)4-5-1-2-6(10)7(11)3-5;/h1-3,8,10-12H,4,9H2;1H
InChIKeyXPDWEEOUGRZNSY-UHFFFAOYSA-N
XLogP0.50
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 50.50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide
CID 159192961
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)(114C)propanoic acid
CID 102602062
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide (CID 69301121) is 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide is Br.NC(O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide?
The InChIKey is XPDWEEOUGRZNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.BrH/c9-8(12)4-5-1-2-6(10)7(11)3-5;/h1-3,8,10-12H,4,9H2;1H.
What are the key properties of 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide?
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide has a molecular weight of 250.09 g/mol, XLogP of 0.50, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 69301121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).