2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol

C15H19NO3S — CID 111440552

IUPAC2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CNCC(C)(O)c2cccs2)c(O)c1
InChIInChI=1S/C15H19NO3S/c1-15(18,14-4-3-7-20-14)10-16-9-11-5-6-12(19-2)8-13(11)17/h3-8,16-18H,9-10H2,1-2H3
InChIKeyVGBZQABXFFCCLY-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.46
Rot. Bonds6

About 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol

2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol (PubChem CID 111440552) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol
PubChem CID111440552
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CNCC(C)(O)c2cccs2)c(O)c1
InChIInChI=1S/C15H19NO3S/c1-15(18,14-4-3-7-20-14)10-16-9-11-5-6-12(19-2)8-13(11)17/h3-8,16-18H,9-10H2,1-2H3
InChIKeyVGBZQABXFFCCLY-UHFFFAOYSA-N
XLogP2.46
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluoro-5-methylphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440507
2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methoxybenzamide
CID 90499769
1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440651
tert-butyl N-[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740311
5-methoxy-2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 61262143
N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963161
2-[[(2-chlorophenyl)methylamino]methyl]-5-methoxyphenol
CID 61268747
2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol
CID 106840604
1-[2-(dimethylamino)ethylamino]-2-thiophen-2-ylpropan-2-ol
CID 112501508
5-methoxy-2-[[(3-methyl-2-pyridinyl)methylamino]methyl]phenol
CID 55203662
2-[(cyclopropylmethylamino)methyl]-5-methoxyphenol
CID 61268390

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol (CID 111440552) is 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol is COc1ccc(CNCC(C)(O)c2cccs2)c(O)c1.
What is the InChIKey of 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol?
The InChIKey is VGBZQABXFFCCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(18,14-4-3-7-20-14)10-16-9-11-5-6-12(19-2)8-13(11)17/h3-8,16-18H,9-10H2,1-2H3.
What are the key properties of 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol?
2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol has a molecular weight of 293.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]-5-methoxyphenol is sourced from PubChem (CID 111440552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).