2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid

C24H34N2O6 — CID 17065229

IUPAC2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid
SMILESCN(CCCCCCN(C)Cc1ccccc1O)Cc1ccccc1O.O=C(O)C(=O)O
InChIInChI=1S/C22H32N2O2.C2H2O4/c1-23(17-19-11-5-7-13-21(19)25)15-9-3-4-10-16-24(2)18-20-12-6-8-14-22(20)26;3-1(4)2(5)6/h5-8,11-14,25-26H,3-4,9-10,15-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWUFXRAKLHMSGDO-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.38
Rot. Bonds11

About 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid

2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid (PubChem CID 17065229) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid
PubChem CID17065229
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid
SMILESCN(CCCCCCN(C)Cc1ccccc1O)Cc1ccccc1O.O=C(O)C(=O)O
InChIInChI=1S/C22H32N2O2.C2H2O4/c1-23(17-19-11-5-7-13-21(19)25)15-9-3-4-10-16-24(2)18-20-12-6-8-14-22(20)26;3-1(4)2(5)6/h5-8,11-14,25-26H,3-4,9-10,15-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWUFXRAKLHMSGDO-UHFFFAOYSA-N
XLogP3.38
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid?
The IUPAC name of 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid (CID 17065229) is 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid.
What is the SMILES notation for 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid?
The canonical SMILES for 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid is CN(CCCCCCN(C)Cc1ccccc1O)Cc1ccccc1O.O=C(O)C(=O)O.
What is the InChIKey of 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid?
The InChIKey is WUFXRAKLHMSGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.C2H2O4/c1-23(17-19-11-5-7-13-21(19)25)15-9-3-4-10-16-24(2)18-20-12-6-8-14-22(20)26;3-1(4)2(5)6/h5-8,11-14,25-26H,3-4,9-10,15-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid?
2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid has a molecular weight of 446.54 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-hydroxyphenyl)methyl-methylamino]hexyl-methylamino]methyl]phenol;oxalic acid is sourced from PubChem (CID 17065229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).