N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine

C16H19Br2NS — CID 107950445

IUPACN-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1Br)c1cc(C)sc1C
InChIInChI=1S/C16H19Br2NS/c1-4-7-19-16(14-8-10(2)20-11(14)3)13-6-5-12(17)9-15(13)18/h5-6,8-9,16,19H,4,7H2,1-3H3
InChIKeyIFILALVVILHLHN-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.98
Rot. Bonds5

About N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine

N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 107950445) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
PubChem CID107950445
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC NameN-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1Br)c1cc(C)sc1C
InChIInChI=1S/C16H19Br2NS/c1-4-7-19-16(14-8-10(2)20-11(14)3)13-6-5-12(17)9-15(13)18/h5-6,8-9,16,19H,4,7H2,1-3H3
InChIKeyIFILALVVILHLHN-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

1-(2,4-dibromophenyl)-1-(2,5-dimethylthiophen-3-yl)-N-methylmethanamine
CID 107950365
N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107945688
N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 43496871
N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107950442
N-[2-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 43496902
N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 114369209
N-[(2,4-dibromophenyl)-(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 107945887
N-[(2,4-dibromophenyl)-(1H-pyrrol-2-yl)methyl]propan-1-amine
CID 112742724
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 43200455
N-[(2,5-dimethylthiophen-3-yl)-(2,4,5-trimethylfuran-3-yl)methyl]propan-1-amine
CID 65152926
N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 81110568
N-[(3-chlorophenyl)-(2,4-dibromophenyl)methyl]propan-1-amine
CID 107945231

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine (CID 107950445) is N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1Br)c1cc(C)sc1C.
What is the InChIKey of N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is IFILALVVILHLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-4-7-19-16(14-8-10(2)20-11(14)3)13-6-5-12(17)9-15(13)18/h5-6,8-9,16,19H,4,7H2,1-3H3.
What are the key properties of N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-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-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107950445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).