3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline

C14H21NO3S — CID 107131142

IUPAC3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
SMILESCOc1cc(NCC2CCSC2)cc(OC)c1OC
InChIInChI=1S/C14H21NO3S/c1-16-12-6-11(7-13(17-2)14(12)18-3)15-8-10-4-5-19-9-10/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyFLZDXQSQGGTLPD-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.88
Rot. Bonds6

About 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline

3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131142) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131142
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
SMILESCOc1cc(NCC2CCSC2)cc(OC)c1OC
InChIInChI=1S/C14H21NO3S/c1-16-12-6-11(7-13(17-2)14(12)18-3)15-8-10-4-5-19-9-10/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyFLZDXQSQGGTLPD-UHFFFAOYSA-N
XLogP2.88
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
5-methoxy-2-methyl-N-(thiolan-3-ylmethyl)pyridin-4-amine
CID 107296752
3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
CID 107131858
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380
N-(thiolan-3-ylmethyl)pyrimidin-5-amine
CID 107588267
3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230
N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine
CID 125142903
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
N-[1-(3,4,5-trimethoxyphenyl)ethyl]thiolan-3-amine
CID 103777484

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline (CID 107131142) is 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline is COc1cc(NCC2CCSC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is FLZDXQSQGGTLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-16-12-6-11(7-13(17-2)14(12)18-3)15-8-10-4-5-19-9-10/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline?
3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 283.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).