(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium

C15H19BrNO2S+ — CID 7315118

IUPAC(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium
SMILESCCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OC
InChIInChI=1S/C15H18BrNO2S/c1-3-19-14-8-11(7-13(16)15(14)18-2)9-17-10-12-5-4-6-20-12/h4-8,17H,3,9-10H2,1-2H3/p+1
InChIKeyVGSFOISURXGMJA-UHFFFAOYSA-O
MW357.29 g/mol
LogP3.18
Rot. Bonds7

About (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium

(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 7315118) has the molecular formula C15H19BrNO2S+ and a molecular weight of 357.29 g/mol. Its IUPAC name is (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium
PubChem CID7315118
Molecular FormulaC15H19BrNO2S+
Molecular Weight357.29 g/mol
Exact Mass356.03
IUPAC Name(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium
SMILESCCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OC
InChIInChI=1S/C15H18BrNO2S/c1-3-19-14-8-11(7-13(16)15(14)18-2)9-17-10-12-5-4-6-20-12/h4-8,17H,3,9-10H2,1-2H3/p+1
InChIKeyVGSFOISURXGMJA-UHFFFAOYSA-O
XLogP3.18
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
CID 7380579
[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
CID 7248526
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(4-methoxyphenyl)methyl]azanium
CID 7379837
3-bromo-5-ethoxy-4-methoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 17473350
[3-bromo-5-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methanamine
CID 63776382
[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium
CID 4137204
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
CID 4716169
N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60887543
(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837377
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(furan-2-ylmethyl)azanium
CID 7425090
(1R)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398171
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43406324

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium (CID 7315118) is (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium is CCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OC.
What is the InChIKey of (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is VGSFOISURXGMJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18BrNO2S/c1-3-19-14-8-11(7-13(16)15(14)18-2)9-17-10-12-5-4-6-20-12/h4-8,17H,3,9-10H2,1-2H3/p+1.
What are the key properties of (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium?
(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 357.29 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 7315118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).