2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol

C14H17NO2S — CID 103685227

IUPAC2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCC(O)c2ccsc2)c1
InChIInChI=1S/C14H17NO2S/c1-10-2-3-13(16)12(6-10)7-15-8-14(17)11-4-5-18-9-11/h2-6,9,14-17H,7-8H2,1H3
InChIKeyPEHJMSCJFBYRTB-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.59
Rot. Bonds5

About 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol

2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol (PubChem CID 103685227) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol
PubChem CID103685227
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCC(O)c2ccsc2)c1
InChIInChI=1S/C14H17NO2S/c1-10-2-3-13(16)12(6-10)7-15-8-14(17)11-4-5-18-9-11/h2-6,9,14-17H,7-8H2,1H3
InChIKeyPEHJMSCJFBYRTB-UHFFFAOYSA-N
XLogP2.59
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-methylphenyl)methylamino]-1-thiophen-3-ylethanol
CID 103845086
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
2-[(5-fluoro-2-methylphenyl)methylamino]-1-thiophen-3-ylethanol
CID 103943964
(2S)-1-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-2-ol
CID 106435263
2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid
CID 106435361
2-[(5-chloro-2-fluorophenyl)methylamino]-1-thiophen-3-ylethanol
CID 113334906
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111448950
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111449320
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-1-thiophen-3-ylethanol
CID 103685180
2-[(2-hydroxypentylamino)methyl]-4-methylphenol
CID 111122866
2-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methylbenzamide
CID 106434384
2-[(6-methyl-3-pyridinyl)methylamino]-1-thiophen-3-ylethanol
CID 104755790

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol (CID 103685227) is 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol is Cc1ccc(O)c(CNCC(O)c2ccsc2)c1.
What is the InChIKey of 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol?
The InChIKey is PEHJMSCJFBYRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10-2-3-13(16)12(6-10)7-15-8-14(17)11-4-5-18-9-11/h2-6,9,14-17H,7-8H2,1H3.
What are the key properties of 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol?
2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol has a molecular weight of 263.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 103685227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).