2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid

C13H19NO8 — CID 17389866

IUPAC2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
SMILESCOc1cc(OC)c(C(N)CO)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C11H17NO4.C2H2O4/c1-14-9-5-11(16-3)10(15-2)4-7(9)8(12)6-13;3-1(4)2(5)6/h4-5,8,13H,6,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyCKWWMQSBAOZKBR-UHFFFAOYSA-N
MW317.29 g/mol
LogP-0.14
Rot. Bonds5

About 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid

2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid (PubChem CID 17389866) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid.

Molecular Properties

Compound Name2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
PubChem CID17389866
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
SMILESCOc1cc(OC)c(C(N)CO)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C11H17NO4.C2H2O4/c1-14-9-5-11(16-3)10(15-2)4-7(9)8(12)6-13;3-1(4)2(5)6/h4-5,8,13H,6,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyCKWWMQSBAOZKBR-UHFFFAOYSA-N
XLogP-0.14
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
2-amino-2-(2-methoxy-4,5-dimethylphenyl)ethanol
CID 77129776
2-amino-2-[5-(difluoromethyl)-2,4-dimethoxyphenyl]ethanol
CID 117369704
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031
methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate
CID 66515274
(2R)-2-amino-2-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]ethanol
CID 66515094
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
5-(1-amino-2-hydroxyethyl)-2-hydroxy-4-methoxybenzoic acid
CID 117326312
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089
3-amino-N-methyl-3-(2,4,5-trimethoxyphenyl)propanamide
CID 116850705
2-amino-2-(4-tert-butyl-2,5-dimethoxyphenyl)ethanol
CID 117386584
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid?
The IUPAC name of 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid (CID 17389866) is 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid.
What is the SMILES notation for 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid?
The canonical SMILES for 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid is COc1cc(OC)c(C(N)CO)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid?
The InChIKey is CKWWMQSBAOZKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4.C2H2O4/c1-14-9-5-11(16-3)10(15-2)4-7(9)8(12)6-13;3-1(4)2(5)6/h4-5,8,13H,6,12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid?
2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid has a molecular weight of 317.29 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid is sourced from PubChem (CID 17389866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).