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

C14H14BrCl2NOS — CID 107961340

IUPAC1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2cc(Cl)sc2Cl)cc1Br
InChIInChI=1S/C14H14BrCl2NOS/c1-3-19-11-5-4-8(6-10(11)15)13(18-2)9-7-12(16)20-14(9)17/h4-7,13,18H,3H2,1-2H3
InChIKeyRMWJAKQVOSKENH-UHFFFAOYSA-N
MW395.15 g/mol
LogP5.52
Rot. Bonds5

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

1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine (PubChem CID 107961340) has the molecular formula C14H14BrCl2NOS and a molecular weight of 395.15 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
PubChem CID107961340
Molecular FormulaC14H14BrCl2NOS
Molecular Weight395.15 g/mol
Exact Mass392.94
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2cc(Cl)sc2Cl)cc1Br
InChIInChI=1S/C14H14BrCl2NOS/c1-3-19-11-5-4-8(6-10(11)15)13(18-2)9-7-12(16)20-14(9)17/h4-7,13,18H,3H2,1-2H3
InChIKeyRMWJAKQVOSKENH-UHFFFAOYSA-N
XLogP5.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.15
LogP ≤ 55.52
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)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 104657460
1-(3-bromo-4-ethoxyphenyl)-1-(3,5-dibromophenyl)-N-methylmethanamine
CID 107979922
1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 104657467
1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine
CID 104657518
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 104657472
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylfuran-2-yl)methanamine
CID 104657492
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657731
1-(4-cyclopropyloxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 107969270
1-(2,5-dichlorothiophen-3-yl)-1-(5-ethoxy-3-pyridinyl)-N-methylmethanamine
CID 107968897
1-(3-bromo-2,4-dimethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 107961378
1-(2,5-dichlorothiophen-3-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43486821

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine (CID 107961340) is 1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine is CCOc1ccc(C(NC)c2cc(Cl)sc2Cl)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine?
The InChIKey is RMWJAKQVOSKENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NOS/c1-3-19-11-5-4-8(6-10(11)15)13(18-2)9-7-12(16)20-14(9)17/h4-7,13,18H,3H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine?
1-(3-bromo-4-ethoxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine has a molecular weight of 395.15 g/mol, XLogP of 5.52, 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-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 107961340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).