2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol

C26H31NO3S — CID 129274757

IUPAC2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol
SMILESCCN(C)Cc1cc(Oc2ccc(Sc3ccc(OC(C)(C)C)cc3)cc2)ccc1O
InChIInChI=1S/C26H31NO3S/c1-6-27(5)18-19-17-22(11-16-25(19)28)29-20-7-12-23(13-8-20)31-24-14-9-21(10-15-24)30-26(2,3)4/h7-17,28H,6,18H2,1-5H3
InChIKeyJYKKKXUIWVDBGB-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.96
Rot. Bonds8

About 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol

2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol (PubChem CID 129274757) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol.

Molecular Properties

Compound Name2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol
PubChem CID129274757
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol
SMILESCCN(C)Cc1cc(Oc2ccc(Sc3ccc(OC(C)(C)C)cc3)cc2)ccc1O
InChIInChI=1S/C26H31NO3S/c1-6-27(5)18-19-17-22(11-16-25(19)28)29-20-7-12-23(13-8-20)31-24-14-9-21(10-15-24)30-26(2,3)4/h7-17,28H,6,18H2,1-5H3
InChIKeyJYKKKXUIWVDBGB-UHFFFAOYSA-N
XLogP6.96
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol?
The IUPAC name of 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol (CID 129274757) is 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol.
What is the SMILES notation for 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol?
The canonical SMILES for 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol is CCN(C)Cc1cc(Oc2ccc(Sc3ccc(OC(C)(C)C)cc3)cc2)ccc1O.
What is the InChIKey of 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol?
The InChIKey is JYKKKXUIWVDBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-6-27(5)18-19-17-22(11-16-25(19)28)29-20-7-12-23(13-8-20)31-24-14-9-21(10-15-24)30-26(2,3)4/h7-17,28H,6,18H2,1-5H3.
What are the key properties of 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol?
2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol has a molecular weight of 437.61 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(methyl)amino]methyl]-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylphenoxy]phenol is sourced from PubChem (CID 129274757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).