1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine

C14H14Br2ClNOS — CID 43612762

IUPAC1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine
SMILESCOc1c(Br)cc(CNC(C)c2ccc(Cl)s2)cc1Br
InChIInChI=1S/C14H14Br2ClNOS/c1-8(12-3-4-13(17)20-12)18-7-9-5-10(15)14(19-2)11(16)6-9/h3-6,8,18H,7H2,1-2H3
InChIKeyCGZHLQRDEFIYNY-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.79
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine

1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine (PubChem CID 43612762) has the molecular formula C14H14Br2ClNOS and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine
PubChem CID43612762
Molecular FormulaC14H14Br2ClNOS
Molecular Weight439.60 g/mol
Exact Mass436.89
IUPAC Name1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine
SMILESCOc1c(Br)cc(CNC(C)c2ccc(Cl)s2)cc1Br
InChIInChI=1S/C14H14Br2ClNOS/c1-8(12-3-4-13(17)20-12)18-7-9-5-10(15)14(19-2)11(16)6-9/h3-6,8,18H,7H2,1-2H3
InChIKeyCGZHLQRDEFIYNY-UHFFFAOYSA-N
XLogP5.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 43432626
N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 105401219
4-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-dimethoxyphenol
CID 43432574
(1R)-1-(5-chlorothiophen-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 94114613
1-(5-chlorothiophen-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 47027581
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43406324
(1R)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398171
1-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43427117
(1R)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351806
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 61473429
1-(5-chlorothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43427109
1-(5-chlorothiophen-2-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 43432665

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine (CID 43612762) is 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine is COc1c(Br)cc(CNC(C)c2ccc(Cl)s2)cc1Br.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine?
The InChIKey is CGZHLQRDEFIYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2ClNOS/c1-8(12-3-4-13(17)20-12)18-7-9-5-10(15)14(19-2)11(16)6-9/h3-6,8,18H,7H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine?
1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine has a molecular weight of 439.60 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 43612762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).