4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride

C13H14ClNO2 — CID 22706608

IUPAC4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride
SMILESCc1ccccc1-c1cc(N)c(O)cc1O.Cl
InChIInChI=1S/C13H13NO2.ClH/c1-8-4-2-3-5-9(8)10-6-11(14)13(16)7-12(10)15;/h2-7,15-16H,14H2,1H3;1H
InChIKeyMALFMCBGXGPRPY-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.08
Rot. Bonds1

About 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride

4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride (PubChem CID 22706608) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride
PubChem CID22706608
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride
SMILESCc1ccccc1-c1cc(N)c(O)cc1O.Cl
InChIInChI=1S/C13H13NO2.ClH/c1-8-4-2-3-5-9(8)10-6-11(14)13(16)7-12(10)15;/h2-7,15-16H,14H2,1H3;1H
InChIKeyMALFMCBGXGPRPY-UHFFFAOYSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride?
The IUPAC name of 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride (CID 22706608) is 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride is Cc1ccccc1-c1cc(N)c(O)cc1O.Cl.
What is the InChIKey of 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride?
The InChIKey is MALFMCBGXGPRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.ClH/c1-8-4-2-3-5-9(8)10-6-11(14)13(16)7-12(10)15;/h2-7,15-16H,14H2,1H3;1H.
What are the key properties of 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride?
4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride has a molecular weight of 251.71 g/mol, XLogP of 3.08, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-methylphenyl)benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 22706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).