1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine

C16H19Br2NS — CID 115793519

IUPAC1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine
SMILESCCCNC(CCc1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H19Br2NS/c1-2-10-19-14(15-11-13(17)16(18)20-15)9-8-12-6-4-3-5-7-12/h3-7,11,14,19H,2,8-10H2,1H3
InChIKeyRODNNDNMJRPOIO-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.95
Rot. Bonds7

About 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine

1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine (PubChem CID 115793519) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine
PubChem CID115793519
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC Name1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine
SMILESCCCNC(CCc1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H19Br2NS/c1-2-10-19-14(15-11-13(17)16(18)20-15)9-8-12-6-4-3-5-7-12/h3-7,11,14,19H,2,8-10H2,1H3
InChIKeyRODNNDNMJRPOIO-UHFFFAOYSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
CID 80535572
1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
CID 114752623
N-[2-(3-bromophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 80534054
3-phenyl-N-propyl-1-thiophen-2-ylpropan-1-amine
CID 43495958
1-(5-bromothiophen-3-yl)-3-phenyl-N-propylpropan-1-amine
CID 105094339
1-(4,5-dibromothiophen-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105023820
N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 105020320
N-[1-(4,5-dibromothiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105007809
1-(2-bromofuran-3-yl)-3-phenyl-N-propylpropan-1-amine
CID 106856969
1-(5-bromo-4-methylthiophen-2-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860725
1-(4,5-dibromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80533934
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine (CID 115793519) is 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine is CCCNC(CCc1ccccc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine?
The InChIKey is RODNNDNMJRPOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-2-10-19-14(15-11-13(17)16(18)20-15)9-8-12-6-4-3-5-7-12/h3-7,11,14,19H,2,8-10H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine?
1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine has a molecular weight of 417.21 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine is sourced from PubChem (CID 115793519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).