3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline

C14H21NO2S — CID 107131858

IUPAC3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
SMILESCOCCOc1cccc(NCC2CCSC2)c1
InChIInChI=1S/C14H21NO2S/c1-16-6-7-17-14-4-2-3-13(9-14)15-10-12-5-8-18-11-12/h2-4,9,12,15H,5-8,10-11H2,1H3
InChIKeyARMUMCFYCBSBOP-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.88
Rot. Bonds7

About 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline

3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131858) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131858
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
SMILESCOCCOc1cccc(NCC2CCSC2)c1
InChIInChI=1S/C14H21NO2S/c1-16-6-7-17-14-4-2-3-13(9-14)15-10-12-5-8-18-11-12/h2-4,9,12,15H,5-8,10-11H2,1H3
InChIKeyARMUMCFYCBSBOP-UHFFFAOYSA-N
XLogP2.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.88
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-(cyclopropylmethyl)-3-(2-methoxyethoxy)aniline
CID 54803051
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380
3-(2-methoxyethoxy)-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637941
N-methyl-3-(thiolan-3-ylmethylamino)benzamide
CID 107131272
3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230
2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile
CID 114282790
3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline
CID 107131296
N-cyclopropyl-3-(2-methoxyethoxy)aniline
CID 103439187
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
3-butoxy-N-(cyclohexylmethyl)aniline
CID 54800630
methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate
CID 107296619

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline (CID 107131858) is 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline is COCCOc1cccc(NCC2CCSC2)c1.
What is the InChIKey of 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is ARMUMCFYCBSBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-16-6-7-17-14-4-2-3-13(9-14)15-10-12-5-8-18-11-12/h2-4,9,12,15H,5-8,10-11H2,1H3.
What are the key properties of 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline?
3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 267.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).