[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride

C11H16ClNO3 — CID 28129

IUPAC[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride
SMILESCC(C)[NH2+]CC(=O)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C11H15NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,12-14H,6H2,1-2H3;1H
InChIKeyIUNGEEAXDFWWSQ-UHFFFAOYSA-N
MW245.71 g/mol
LogP-2.74
Rot. Bonds4

About [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride

[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride (PubChem CID 28129) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride
PubChem CID28129
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride
SMILESCC(C)[NH2+]CC(=O)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C11H15NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,12-14H,6H2,1-2H3;1H
InChIKeyIUNGEEAXDFWWSQ-UHFFFAOYSA-N
XLogP-2.74
TPSA74.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 5-2.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 7436
CID 7436
CID 5282106
CID 5282106
CID 66136
CID 66136
CID 16759163
CID 16759163
CID 8465
CID 8465
CID 6439058
CID 6439058
CID 10025103
CID 10025103
CID 11219249
CID 11219249
CID 10359
CID 10359
CID 88825
CID 88825
CID 16389464
CID 16389464
CID 2830496
CID 2830496

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride (CID 28129) is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride is CC(C)[NH2+]CC(=O)c1ccc(O)c(O)c1.[Cl-].
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride?
The InChIKey is IUNGEEAXDFWWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,12-14H,6H2,1-2H3;1H.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride?
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride has a molecular weight of 245.71 g/mol, XLogP of -2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium chloride is sourced from PubChem (CID 28129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).