N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine

C16H19Br2NOS — CID 105139266

IUPACN-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)cs1)c1cc(OC)ccc1Br
InChIInChI=1S/C16H19Br2NOS/c1-3-6-19-16(9-13-7-11(17)10-21-13)14-8-12(20-2)4-5-15(14)18/h4-5,7-8,10,16,19H,3,6,9H2,1-2H3
InChIKeyIKGQVPYRALYYDG-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.57
Rot. Bonds7

About N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine

N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 105139266) has the molecular formula C16H19Br2NOS and a molecular weight of 433.21 g/mol. Its IUPAC name is N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
PubChem CID105139266
Molecular FormulaC16H19Br2NOS
Molecular Weight433.21 g/mol
Exact Mass430.96
IUPAC NameN-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)cs1)c1cc(OC)ccc1Br
InChIInChI=1S/C16H19Br2NOS/c1-3-6-19-16(9-13-7-11(17)10-21-13)14-8-12(20-2)4-5-15(14)18/h4-5,7-8,10,16,19H,3,6,9H2,1-2H3
InChIKeyIKGQVPYRALYYDG-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62606210
N-[1-(2-bromo-5-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 105169193
N-[1-(3-bromothiophen-2-yl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115847708
N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 107984903
N-[2-(4-bromothiophen-2-yl)-1-(2-chlorofuran-3-yl)ethyl]propan-1-amine
CID 106691868
N-[2-(4-bromothiophen-2-yl)-1-(5-chloro-2-methylphenyl)ethyl]propan-1-amine
CID 115847603
N-[2-(4-bromothiophen-2-yl)-1-(5-ethylfuran-2-yl)ethyl]propan-1-amine
CID 115847777
1-(2-bromo-5-methoxyphenyl)-N-propylhex-5-en-1-amine
CID 105153151
1-(2-bromo-4-methoxyphenyl)-N-propylpropan-1-amine
CID 60787472
N-[2-(4-bromothiophen-2-yl)-1-(3,6-dimethylpyridazin-4-yl)ethyl]propan-1-amine
CID 105139349
2-(4-bromothiophen-2-yl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115848058
N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105139141

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine (CID 105139266) is N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Br)cs1)c1cc(OC)ccc1Br.
What is the InChIKey of N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is IKGQVPYRALYYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NOS/c1-3-6-19-16(9-13-7-11(17)10-21-13)14-8-12(20-2)4-5-15(14)18/h4-5,7-8,10,16,19H,3,6,9H2,1-2H3.
What are the key properties of N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 433.21 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105139266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).