N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine

C13H19NO3S — CID 117426802

IUPACN-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine
SMILESCONCc1ccc(OC)c(OC2CCSC2)c1
InChIInChI=1S/C13H19NO3S/c1-15-12-4-3-10(8-14-16-2)7-13(12)17-11-5-6-18-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyHIASAGJRBKRICN-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.23
Rot. Bonds6

About N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine

N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine (PubChem CID 117426802) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine
PubChem CID117426802
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine
SMILESCONCc1ccc(OC)c(OC2CCSC2)c1
InChIInChI=1S/C13H19NO3S/c1-15-12-4-3-10(8-14-16-2)7-13(12)17-11-5-6-18-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyHIASAGJRBKRICN-UHFFFAOYSA-N
XLogP2.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclobutyloxy-4-methoxyphenyl)-N-methoxymethanamine
CID 117346957
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-2-amine
CID 117422381
O-[[3-methoxy-4-(thiolan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117391644
[4-methoxy-3-(thian-4-yloxy)phenyl]methanamine
CID 115005336
O-[[4-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426919
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
3-(3-cyclopentyloxy-4-methoxyphenoxy)thiolane
CID 54051330
O-[2-[4-methoxy-3-(thian-3-yloxy)phenyl]ethyl]hydroxylamine
CID 117455774
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
CID 115005229
2-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117424833
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
[3-methoxy-4-(thian-4-yloxy)phenyl]methanol
CID 117389372

Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine?
The IUPAC name of N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine (CID 117426802) is N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine.
What is the SMILES notation for N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine?
The canonical SMILES for N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine is CONCc1ccc(OC)c(OC2CCSC2)c1.
What is the InChIKey of N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine?
The InChIKey is HIASAGJRBKRICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-15-12-4-3-10(8-14-16-2)7-13(12)17-11-5-6-18-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3.
What are the key properties of N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine?
N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine has a molecular weight of 269.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine is sourced from PubChem (CID 117426802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).