2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol

C20H36N4O — CID 139155758

IUPAC2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol
SMILESCCN(CCN(C)C)Cc1cc(C)cc(/C=N/CCCN(C)C)c1O
InChIInChI=1S/C20H36N4O/c1-7-24(12-11-23(5)6)16-19-14-17(2)13-18(20(19)25)15-21-9-8-10-22(3)4/h13-15,25H,7-12,16H2,1-6H3/b21-15+
InChIKeyGDWKBYSNVUYIAO-RCCKNPSSSA-N
MW348.54 g/mol
LogP2.45
Rot. Bonds11

About 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol

2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol (PubChem CID 139155758) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol
PubChem CID139155758
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol
SMILESCCN(CCN(C)C)Cc1cc(C)cc(/C=N/CCCN(C)C)c1O
InChIInChI=1S/C20H36N4O/c1-7-24(12-11-23(5)6)16-19-14-17(2)13-18(20(19)25)15-21-9-8-10-22(3)4/h13-15,25H,7-12,16H2,1-6H3/b21-15+
InChIKeyGDWKBYSNVUYIAO-RCCKNPSSSA-N
XLogP2.45
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol (CID 139155758) is 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol is CCN(CCN(C)C)Cc1cc(C)cc(/C=N/CCCN(C)C)c1O.
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol?
The InChIKey is GDWKBYSNVUYIAO-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H36N4O/c1-7-24(12-11-23(5)6)16-19-14-17(2)13-18(20(19)25)15-21-9-8-10-22(3)4/h13-15,25H,7-12,16H2,1-6H3/b21-15+.
What are the key properties of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol?
2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol has a molecular weight of 348.54 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-6-[3-(dimethylamino)propyliminomethyl]-4-methylphenol is sourced from PubChem (CID 139155758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).