tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium

C17H24NO2S+ — CID 6965110

IUPACtert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
SMILESCOc1cc(C[NH2+]C(C)(C)C)ccc1OCc1cccs1
InChIInChI=1S/C17H23NO2S/c1-17(2,3)18-11-13-7-8-15(16(10-13)19-4)20-12-14-6-5-9-21-14/h5-10,18H,11-12H2,1-4H3/p+1
InChIKeyIEDSMAHPXUMLJX-UHFFFAOYSA-O
MW306.45 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium

tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium (PubChem CID 6965110) has the molecular formula C17H24NO2S+ and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Nametert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
PubChem CID6965110
Molecular FormulaC17H24NO2S+
Molecular Weight306.45 g/mol
Exact Mass306.15
IUPAC Nametert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
SMILESCOc1cc(C[NH2+]C(C)(C)C)ccc1OCc1cccs1
InChIInChI=1S/C17H23NO2S/c1-17(2,3)18-11-13-7-8-15(16(10-13)19-4)20-12-14-6-5-9-21-14/h5-10,18H,11-12H2,1-4H3/p+1
InChIKeyIEDSMAHPXUMLJX-UHFFFAOYSA-O
XLogP3.20
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium with MolForge

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Related Compounds

2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]thiophene
CID 29272309
1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]butan-2-amine
CID 60908354
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(4-methoxyphenyl)methyl]azanium
CID 7379837
2-[(2-methoxy-4,5-dimethylphenoxy)methyl]thiophene
CID 59921100
2-[(2-methoxyphenoxy)methyl]thiophene
CID 174917989
2-fluoro-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]aniline;hydrochloride
CID 19644504
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 6463534
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
(1R)-1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 63364423
4-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]benzamide
CID 17468464
cyclopropyl-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
CID 8621395
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727396

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The IUPAC name of tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium (CID 6965110) is tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium.
What is the SMILES notation for tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The canonical SMILES for tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium is COc1cc(C[NH2+]C(C)(C)C)ccc1OCc1cccs1.
What is the InChIKey of tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The InChIKey is IEDSMAHPXUMLJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO2S/c1-17(2,3)18-11-13-7-8-15(16(10-13)19-4)20-12-14-6-5-9-21-14/h5-10,18H,11-12H2,1-4H3/p+1.
What are the key properties of tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium has a molecular weight of 306.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium is sourced from PubChem (CID 6965110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).