3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline

C13H19NO2S — CID 107131165

IUPAC3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCSC2)cc1OC
InChIInChI=1S/C13H19NO2S/c1-15-12-4-3-11(7-13(12)16-2)14-8-10-5-6-17-9-10/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyTZSVPFRXZWUMKB-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.87
Rot. Bonds5

About 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline

3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131165) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131165
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCSC2)cc1OC
InChIInChI=1S/C13H19NO2S/c1-15-12-4-3-11(7-13(12)16-2)14-8-10-5-6-17-9-10/h3-4,7,10,14H,5-6,8-9H2,1-2H3
InChIKeyTZSVPFRXZWUMKB-UHFFFAOYSA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131142
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxyaniline
CID 59230810
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380
3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
CID 107131858
3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230
3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline
CID 107131296
methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate
CID 107296619

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline (CID 107131165) is 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline is COc1ccc(NCC2CCSC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is TZSVPFRXZWUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-12-4-3-11(7-13(12)16-2)14-8-10-5-6-17-9-10/h3-4,7,10,14H,5-6,8-9H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline?
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 253.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).