2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol

C36H44N2O4 — CID 134230940

IUPAC2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
SMILESCc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)cc3C)c2C)c1C
InChIInChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3
InChIKeyOXBVQSJSNDTUEX-UHFFFAOYSA-N
MW568.76 g/mol
LogP5.91
Rot. Bonds15

About 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol

2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol (PubChem CID 134230940) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
PubChem CID134230940
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Name2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
SMILESCc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)cc3C)c2C)c1C
InChIInChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3
InChIKeyOXBVQSJSNDTUEX-UHFFFAOYSA-N
XLogP5.91
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', '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-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol (CID 134230940) is 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol is Cc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)cc3C)c2C)c1C.
What is the InChIKey of 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol?
The InChIKey is OXBVQSJSNDTUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3.
What are the key properties of 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol?
2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol has a molecular weight of 568.76 g/mol, XLogP of 5.91, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol is sourced from PubChem (CID 134230940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).