2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium

C15H20NO2S+ — CID 7263987

IUPAC2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium
SMILESCOc1ccc(CC[NH2+]Cc2ccsc2)cc1OC
InChIInChI=1S/C15H19NO2S/c1-17-14-4-3-12(9-15(14)18-2)5-7-16-10-13-6-8-19-11-13/h3-4,6,8-9,11,16H,5,7,10H2,1-2H3/p+1
InChIKeySHVMXSFFCMBCAM-UHFFFAOYSA-O
MW278.40 g/mol
LogP2.07
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium

2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium (PubChem CID 7263987) has the molecular formula C15H20NO2S+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium
PubChem CID7263987
Molecular FormulaC15H20NO2S+
Molecular Weight278.40 g/mol
Exact Mass278.12
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium
SMILESCOc1ccc(CC[NH2+]Cc2ccsc2)cc1OC
InChIInChI=1S/C15H19NO2S/c1-17-14-4-3-12(9-15(14)18-2)5-7-16-10-13-6-8-19-11-13/h3-4,6,8-9,11,16H,5,7,10H2,1-2H3/p+1
InChIKeySHVMXSFFCMBCAM-UHFFFAOYSA-O
XLogP2.07
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
CID 23935467
1-(3,4-dimethoxyphenyl)-3-thiophen-3-ylpropan-2-amine
CID 55095413
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-thiophen-3-ylpropanamide
CID 78808455
3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
CID 28830380
N-[2-(4-ethyl-2-methoxyphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 107668711
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
2-methoxy-4-(thiophen-3-ylmethyl)phenol
CID 175997325
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 60976262

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium (CID 7263987) is 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium is COc1ccc(CC[NH2+]Cc2ccsc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is SHVMXSFFCMBCAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO2S/c1-17-14-4-3-12(9-15(14)18-2)5-7-16-10-13-6-8-19-11-13/h3-4,6,8-9,11,16H,5,7,10H2,1-2H3/p+1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium?
2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 278.40 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 7263987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).