2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium

C10H16NO4+ — CID 7055966

IUPAC2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC(O)O)cc1O
InChIInChI=1S/C10H15NO4/c1-15-9-3-2-7(4-8(9)12)5-11-6-10(13)14/h2-4,10-14H,5-6H2,1H3/p+1
InChIKeyXCMKAJLQZLXOQI-UHFFFAOYSA-O
MW214.24 g/mol
LogP-1.23
Rot. Bonds5

About 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium

2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium (PubChem CID 7055966) has the molecular formula C10H16NO4+ and a molecular weight of 214.24 g/mol. Its IUPAC name is 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium
PubChem CID7055966
Molecular FormulaC10H16NO4+
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Name2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC(O)O)cc1O
InChIInChI=1S/C10H15NO4/c1-15-9-3-2-7(4-8(9)12)5-11-6-10(13)14/h2-4,10-14H,5-6H2,1H3/p+1
InChIKeyXCMKAJLQZLXOQI-UHFFFAOYSA-O
XLogP-1.23
TPSA86.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium 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

(3-hydroxy-4-methoxyphenyl)methyl-methylazanium
CID 7298318
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
5-(aminomethyl)-2-methoxyphenol
CID 1132998
5-[2-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yloxy]propyl]-2-methoxyphenol
CID 139528672
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
(3-hydroxy-4-methoxyphenyl)methyl-methylazanide
CID 59297645
5-[(2R)-2-(3,5-dimethoxy-4-methylphenyl)-2-hydroxyethyl]-2-methoxyphenol
CID 130324218
2-methoxy-5-(2-piperazin-1-ylpropyl)phenol
CID 82024247
5-(2-aminoethyl)-2-methoxyphenol chloride
CID 53313231
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxyphenol
CID 111421897
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877
(3-hydroxy-4-methoxyphenyl)methylphosphonic acid
CID 20634483

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium?
The IUPAC name of 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium (CID 7055966) is 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium?
The canonical SMILES for 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CC(O)O)cc1O.
What is the InChIKey of 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium?
The InChIKey is XCMKAJLQZLXOQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NO4/c1-15-9-3-2-7(4-8(9)12)5-11-6-10(13)14/h2-4,10-14H,5-6H2,1H3/p+1.
What are the key properties of 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium?
2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium has a molecular weight of 214.24 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7055966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).