1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine

C15H17Br2NOS — CID 104657467

IUPAC1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2cc(C)c(Br)s2)cc1Br
InChIInChI=1S/C15H17Br2NOS/c1-4-19-12-6-5-10(8-11(12)16)14(18-3)13-7-9(2)15(17)20-13/h5-8,14,18H,4H2,1-3H3
InChIKeyOVQFNGIQZYWEPQ-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.29
Rot. Bonds5

About 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine

1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine (PubChem CID 104657467) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
PubChem CID104657467
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2cc(C)c(Br)s2)cc1Br
InChIInChI=1S/C15H17Br2NOS/c1-4-19-12-6-5-10(8-11(12)16)14(18-3)13-7-9(2)15(17)20-13/h5-8,14,18H,4H2,1-3H3
InChIKeyOVQFNGIQZYWEPQ-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-1-(5-chlorothiophen-2-yl)-N-methylmethanamine
CID 104657513
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 104657472
1-(3-bromo-4-ethoxyphenyl)-1-(3,5-dibromophenyl)-N-methylmethanamine
CID 107979922
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylfuran-2-yl)methanamine
CID 104657492
1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 107961340
1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine
CID 104657518
1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-(6-methyl-3-pyridinyl)methanamine
CID 115854554
1-(4-bromo-2,5-dimethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 105056785
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
1-(3-bromo-4-ethoxyphenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 104657460
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 80532880
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 79981867

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine (CID 104657467) is 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine is CCOc1ccc(C(NC)c2cc(C)c(Br)s2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine?
The InChIKey is OVQFNGIQZYWEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-4-19-12-6-5-10(8-11(12)16)14(18-3)13-7-9(2)15(17)20-13/h5-8,14,18H,4H2,1-3H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine?
1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine has a molecular weight of 419.18 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 104657467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).