N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine

C17H27NO2S — CID 104660569

IUPACN-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1OCCOC)C1CCCS1
InChIInChI=1S/C17H27NO2S/c1-3-10-18-17(16-9-6-13-21-16)14-7-4-5-8-15(14)20-12-11-19-2/h4-5,7-8,16-18H,3,6,9-13H2,1-2H3
InChIKeyYFSUVILGTBUEQT-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.65
Rot. Bonds9

About N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine

N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine (PubChem CID 104660569) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine
PubChem CID104660569
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1OCCOC)C1CCCS1
InChIInChI=1S/C17H27NO2S/c1-3-10-18-17(16-9-6-13-21-16)14-7-4-5-8-15(14)20-12-11-19-2/h4-5,7-8,16-18H,3,6,9-13H2,1-2H3
InChIKeyYFSUVILGTBUEQT-UHFFFAOYSA-N
XLogP3.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105180504
N-[(2-ethoxyphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80621805
N-[naphthalen-1-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627227
N-[(5-fluoro-2-methoxyphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 82768915
2-cyclopropyl-1-[2-(2-methoxyethoxy)phenyl]-N-propylpropan-1-amine
CID 105035388
N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627902
N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626306
N-[cyclopentyl-(2-ethoxyphenyl)methyl]propan-1-amine
CID 62802061
N-[cyclobutyl-(2-ethoxyphenyl)methyl]propan-1-amine
CID 64987111
N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627749
2-ethyl-1-[2-(2-methoxyethoxy)phenyl]-N-propylbutan-1-amine
CID 105035375
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine (CID 104660569) is N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine is CCCNC(c1ccccc1OCCOC)C1CCCS1.
What is the InChIKey of N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine?
The InChIKey is YFSUVILGTBUEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-10-18-17(16-9-6-13-21-16)14-7-4-5-8-15(14)20-12-11-19-2/h4-5,7-8,16-18H,3,6,9-13H2,1-2H3.
What are the key properties of N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine?
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104660569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).