2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol

C26H40N2O2 — CID 4535168

IUPAC2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol
SMILESOc1ccccc1CNCCCCCCCCCCCCNCc1ccccc1O
InChIInChI=1S/C26H40N2O2/c29-25-17-11-9-15-23(25)21-27-19-13-7-5-3-1-2-4-6-8-14-20-28-22-24-16-10-12-18-26(24)30/h9-12,15-18,27-30H,1-8,13-14,19-22H2
InChIKeyIAOWRIYZWUFKMM-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.88
Rot. Bonds17

About 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol

2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol (PubChem CID 4535168) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol
PubChem CID4535168
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol
SMILESOc1ccccc1CNCCCCCCCCCCCCNCc1ccccc1O
InChIInChI=1S/C26H40N2O2/c29-25-17-11-9-15-23(25)21-27-19-13-7-5-3-1-2-4-6-8-14-20-28-22-24-16-10-12-18-26(24)30/h9-12,15-18,27-30H,1-8,13-14,19-22H2
InChIKeyIAOWRIYZWUFKMM-UHFFFAOYSA-N
XLogP5.88
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol?
The IUPAC name of 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol (CID 4535168) is 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol.
What is the SMILES notation for 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol?
The canonical SMILES for 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol is Oc1ccccc1CNCCCCCCCCCCCCNCc1ccccc1O.
What is the InChIKey of 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol?
The InChIKey is IAOWRIYZWUFKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c29-25-17-11-9-15-23(25)21-27-19-13-7-5-3-1-2-4-6-8-14-20-28-22-24-16-10-12-18-26(24)30/h9-12,15-18,27-30H,1-8,13-14,19-22H2.
What are the key properties of 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol?
2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol has a molecular weight of 412.62 g/mol, XLogP of 5.88, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-[(2-hydroxyphenyl)methylamino]dodecylamino]methyl]phenol is sourced from PubChem (CID 4535168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).