3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol

C13H21NO2S — CID 66126419

IUPAC3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCOCCNCc1ccccc1SCCCO
InChIInChI=1S/C13H21NO2S/c1-16-9-7-14-11-12-5-2-3-6-13(12)17-10-4-8-15/h2-3,5-6,14-15H,4,7-11H2,1H3
InChIKeyDHDTWPMYCWBBTK-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.90
Rot. Bonds9

About 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol

3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol (PubChem CID 66126419) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol
PubChem CID66126419
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCOCCNCc1ccccc1SCCCO
InChIInChI=1S/C13H21NO2S/c1-16-9-7-14-11-12-5-2-3-6-13(12)17-10-4-8-15/h2-3,5-6,14-15H,4,7-11H2,1H3
InChIKeyDHDTWPMYCWBBTK-UHFFFAOYSA-N
XLogP1.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806580
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66126631
2-methoxy-N-[[2-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 63809190
1-[2-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855621
2-[3-[(2-methoxyethylamino)methyl]quinolin-2-yl]sulfanylethanol
CID 63809105
2-methoxy-N-[[2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55148747
N-[(2-fluorophenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294446
2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
CID 103649053
N'-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410575
2-methoxy-N-[[2-(2-methoxyphenoxy)phenyl]methyl]ethanamine
CID 63071959
2-methoxy-N-[(2-pentylsulfanyl-3-pyridinyl)methyl]ethanamine
CID 114057330

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol (CID 66126419) is 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol is COCCNCc1ccccc1SCCCO.
What is the InChIKey of 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol?
The InChIKey is DHDTWPMYCWBBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-16-9-7-14-11-12-5-2-3-6-13(12)17-10-4-8-15/h2-3,5-6,14-15H,4,7-11H2,1H3.
What are the key properties of 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol?
3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol has a molecular weight of 255.38 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66126419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).