N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine

C16H19Br2NS — CID 114369209

IUPACN-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1Br)c1sc(C)cc1C
InChIInChI=1S/C16H19Br2NS/c1-4-7-19-15(16-10(2)8-11(3)20-16)13-9-12(17)5-6-14(13)18/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyQBYAYINUWKRGMX-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.98
Rot. Bonds5

About N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine

N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 114369209) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID114369209
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC NameN-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1Br)c1sc(C)cc1C
InChIInChI=1S/C16H19Br2NS/c1-4-7-19-15(16-10(2)8-11(3)20-16)13-9-12(17)5-6-14(13)18/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyQBYAYINUWKRGMX-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dibromothiophen-3-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107961210
N-[(3,5-dimethylthiophen-2-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 81155528
N-[(4,5-dibromothiophen-2-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81155911
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 65278365
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107950445
N-[(2,5-dibromophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 43495287
N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477943
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 63503524
N-[(2-bromofuran-3-yl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 106851675
N-[(3,5-dichlorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81157391

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 114369209) is N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1Br)c1sc(C)cc1C.
What is the InChIKey of N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is QBYAYINUWKRGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-4-7-19-15(16-10(2)8-11(3)20-16)13-9-12(17)5-6-14(13)18/h5-6,8-9,15,19H,4,7H2,1-3H3.
What are the key properties of N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 417.21 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114369209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).