N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine

C17H27NO2S — CID 105180504

IUPACN-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1OCCOC)C1CCSC1
InChIInChI=1S/C17H27NO2S/c1-3-9-18-17(14-8-12-21-13-14)15-6-4-5-7-16(15)20-11-10-19-2/h4-7,14,17-18H,3,8-13H2,1-2H3
InChIKeyOFRXBQJCBJPXBR-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.51
Rot. Bonds9

About N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine

N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine (PubChem CID 105180504) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
PubChem CID105180504
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1OCCOC)C1CCSC1
InChIInChI=1S/C17H27NO2S/c1-3-9-18-17(14-8-12-21-13-14)15-6-4-5-7-16(15)20-11-10-19-2/h4-7,14,17-18H,3,8-13H2,1-2H3
InChIKeyOFRXBQJCBJPXBR-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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-2-yl)methyl]propan-1-amine
CID 104660569
N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105094654
2-cyclopropyl-1-[2-(2-methoxyethoxy)phenyl]-N-propylpropan-1-amine
CID 105035388
1-(2-methoxyphenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105499558
N-[cyclobutyl-(2-ethoxyphenyl)methyl]propan-1-amine
CID 64987111
N-[cyclopentyl-(2-ethoxyphenyl)methyl]propan-1-amine
CID 62802061
N-[oxan-4-yl-(2-propoxyphenyl)methyl]propan-1-amine
CID 104660281
1-[2-(2-methoxyethoxy)phenyl]-N-propylpentan-1-amine
CID 104660428
N-[(2,4-difluorophenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105143690
2-ethyl-1-[2-(2-methoxyethoxy)phenyl]-N-propylbutan-1-amine
CID 105035375
N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79968791
1-[2-(2-methoxyethoxy)phenyl]-N-propylhexan-1-amine
CID 105035328

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine (CID 105180504) is N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine is CCCNC(c1ccccc1OCCOC)C1CCSC1.
What is the InChIKey of N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The InChIKey is OFRXBQJCBJPXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-9-18-17(14-8-12-21-13-14)15-6-4-5-7-16(15)20-11-10-19-2/h4-7,14,17-18H,3,8-13H2,1-2H3.
What are the key properties of N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 3.51, 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-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105180504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).