2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol

C17H23NO2S — CID 46986928

IUPAC2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol
SMILESCCC(CO)N(Cc1ccsc1)Cc1cccc(C)c1O
InChIInChI=1S/C17H23NO2S/c1-3-16(11-19)18(9-14-7-8-21-12-14)10-15-6-4-5-13(2)17(15)20/h4-8,12,16,19-20H,3,9-11H2,1-2H3
InChIKeyDBNQVMSTHCGULK-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.54
Rot. Bonds7

About 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol

2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol (PubChem CID 46986928) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol
PubChem CID46986928
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol
SMILESCCC(CO)N(Cc1ccsc1)Cc1cccc(C)c1O
InChIInChI=1S/C17H23NO2S/c1-3-16(11-19)18(9-14-7-8-21-12-14)10-15-6-4-5-13(2)17(15)20/h4-8,12,16,19-20H,3,9-11H2,1-2H3
InChIKeyDBNQVMSTHCGULK-UHFFFAOYSA-N
XLogP3.54
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol
CID 46991741
2-[[5-(hydroxymethyl)furan-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol
CID 47000015
N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)thiophene-3-carboxamide
CID 46993383
2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-6-methylphenol
CID 115903809
(2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol
CID 95207675
2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol
CID 46988388
2-[[1-hydroxybutan-2-yl-[(2-methylphenyl)methyl]amino]methyl]-6-methylpyridin-3-ol
CID 46982482
2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-6-methylphenol
CID 112553492
2-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646264
N-(2-ethyl-6-methylphenyl)-2-thiophen-3-ylacetamide
CID 2603904
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
1-(2-methylphenyl)-3-thiophen-3-ylpropan-2-ol
CID 62607480

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol?
The IUPAC name of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol (CID 46986928) is 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol is CCC(CO)N(Cc1ccsc1)Cc1cccc(C)c1O.
What is the InChIKey of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol?
The InChIKey is DBNQVMSTHCGULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-3-16(11-19)18(9-14-7-8-21-12-14)10-15-6-4-5-13(2)17(15)20/h4-8,12,16,19-20H,3,9-11H2,1-2H3.
What are the key properties of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol?
2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol has a molecular weight of 305.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol is sourced from PubChem (CID 46986928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).