2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol

C28H44N2O4 — CID 4535167

IUPAC2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCCCCCCCCCCCCNCc2cccc(OC)c2O)c1O
InChIInChI=1S/C28H44N2O4/c1-33-25-17-13-15-23(27(25)31)21-29-19-11-9-7-5-3-4-6-8-10-12-20-30-22-24-16-14-18-26(34-2)28(24)32/h13-18,29-32H,3-12,19-22H2,1-2H3
InChIKeyLDDXZARETFOMLN-UHFFFAOYSA-N
MW472.67 g/mol
LogP5.90
Rot. Bonds19

About 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol

2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol (PubChem CID 4535167) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol
PubChem CID4535167
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Name2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCCCCCCCCCCCCNCc2cccc(OC)c2O)c1O
InChIInChI=1S/C28H44N2O4/c1-33-25-17-13-15-23(27(25)31)21-29-19-11-9-7-5-3-4-6-8-10-12-20-30-22-24-16-14-18-26(34-2)28(24)32/h13-18,29-32H,3-12,19-22H2,1-2H3
InChIKeyLDDXZARETFOMLN-UHFFFAOYSA-N
XLogP5.90
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.90
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'}

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Related Compounds

CID 5280537
CID 5280537
CID 16119330
CID 16119330
CID 6440659
CID 6440659
CID 10001761
CID 10001761
CID 253994
CID 253994
CID 443766
CID 443766
CID 562638
CID 562638
CID 15086380
CID 15086380
CID 2048402
CID 2048402
CID 10410215
CID 10410215
CID 182440
CID 182440
CID 441069
CID 441069

Frequently Asked Questions

What is the IUPAC name of 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol (CID 4535167) is 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol is COc1cccc(CNCCCCCCCCCCCCNCc2cccc(OC)c2O)c1O.
What is the InChIKey of 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol?
The InChIKey is LDDXZARETFOMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-33-25-17-13-15-23(27(25)31)21-29-19-11-9-7-5-3-4-6-8-10-12-20-30-22-24-16-14-18-26(34-2)28(24)32/h13-18,29-32H,3-12,19-22H2,1-2H3.
What are the key properties of 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol?
2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol has a molecular weight of 472.67 g/mol, XLogP of 5.90, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-[(2-hydroxy-3-methoxyphenyl)methylamino]dodecylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 4535167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).