oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol

C13H16Cl3NO6 — CID 2865543

IUPACoxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol
SMILESO=C(O)C(=O)O.OCCNCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO2.C2H2O4/c12-8-6-9(13)11(10(14)7-8)17-5-1-2-15-3-4-16;3-1(4)2(5)6/h6-7,15-16H,1-5H2;(H,3,4)(H,5,6)
InChIKeyPDICIIJECQVOJU-UHFFFAOYSA-N
MW388.63 g/mol
LogP2.15
Rot. Bonds7

About oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol

oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol (PubChem CID 2865543) has the molecular formula C13H16Cl3NO6 and a molecular weight of 388.63 g/mol. Its IUPAC name is oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol.

Molecular Properties

Compound Nameoxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol
PubChem CID2865543
Molecular FormulaC13H16Cl3NO6
Molecular Weight388.63 g/mol
Exact Mass387.00
IUPAC Nameoxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol
SMILESO=C(O)C(=O)O.OCCNCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO2.C2H2O4/c12-8-6-9(13)11(10(14)7-8)17-5-1-2-15-3-4-16;3-1(4)2(5)6/h6-7,15-16H,1-5H2;(H,3,4)(H,5,6)
InChIKeyPDICIIJECQVOJU-UHFFFAOYSA-N
XLogP2.15
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.63
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869711
5-(2,4,6-trichlorophenoxy)pentan-1-ol
CID 62229545
2-[3-(2,5-dichlorophenoxy)propylamino]ethanol
CID 2865584
3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
CID 2924197
4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2977574
2-[3-(3,4-dichlorophenoxy)propylamino]ethanol
CID 2581098
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414
N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
CID 21286525
N-(cyclopentylmethyl)-2-(2,4,6-trichlorophenoxy)ethanamine
CID 63505531
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
CID 54396483
2-amino-3-methoxy-N-[2-(2,4,6-trichlorophenoxy)ethyl]propanamide
CID 120991939
N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine
CID 67892827

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol?
The IUPAC name of oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol (CID 2865543) is oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol.
What is the SMILES notation for oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol?
The canonical SMILES for oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol is O=C(O)C(=O)O.OCCNCCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol?
The InChIKey is PDICIIJECQVOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO2.C2H2O4/c12-8-6-9(13)11(10(14)7-8)17-5-1-2-15-3-4-16;3-1(4)2(5)6/h6-7,15-16H,1-5H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol?
oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol has a molecular weight of 388.63 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol is sourced from PubChem (CID 2865543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).