N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine

C16H19Br2NS — CID 107984903

IUPACN-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)cs1)c1cccc(C)c1Br
InChIInChI=1S/C16H19Br2NS/c1-3-7-19-15(9-13-8-12(17)10-20-13)14-6-4-5-11(2)16(14)18/h4-6,8,10,15,19H,3,7,9H2,1-2H3
InChIKeySUSHSHXOIQEAIC-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.86
Rot. Bonds6

About N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine

N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 107984903) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
PubChem CID107984903
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC NameN-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)cs1)c1cccc(C)c1Br
InChIInChI=1S/C16H19Br2NS/c1-3-7-19-15(9-13-8-12(17)10-20-13)14-6-4-5-11(2)16(14)18/h4-6,8,10,15,19H,3,7,9H2,1-2H3
InChIKeySUSHSHXOIQEAIC-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-bromo-3-methylphenyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 107985343
N-[2-(4-bromothiophen-2-yl)-1-(5-chloro-2-methylphenyl)ethyl]propan-1-amine
CID 115847603
N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 107985335
1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethanamine
CID 107984904
N-[2-(4-bromothiophen-2-yl)-1-(3-methylfuran-2-yl)ethyl]propan-1-amine
CID 113455397
N-[2-(4-bromothiophen-2-yl)-1-(3,6-dimethylpyridazin-4-yl)ethyl]propan-1-amine
CID 105139349
N-[2-(4-bromothiophen-2-yl)-1-(2-chlorofuran-3-yl)ethyl]propan-1-amine
CID 106691868
N-[1-(2-bromo-3-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 107985268
N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105139141
N-[2-(5-bromothiophen-2-yl)-1-(2,3-dimethylphenyl)ethyl]propan-1-amine
CID 115840802
1-(2-bromo-3-methylphenyl)-N-propylhexan-1-amine
CID 114024195
N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 105139266

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine (CID 107984903) is N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Br)cs1)c1cccc(C)c1Br.
What is the InChIKey of N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is SUSHSHXOIQEAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-3-7-19-15(9-13-8-12(17)10-20-13)14-6-4-5-11(2)16(14)18/h4-6,8,10,15,19H,3,7,9H2,1-2H3.
What are the key properties of N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 417.21 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107984903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).