1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine

C13H12Br2ClNS — CID 114209207

IUPAC1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine
SMILESCCC(N)c1ccc(-c2c(Br)cc(Cl)cc2Br)s1
InChIInChI=1S/C13H12Br2ClNS/c1-2-10(17)11-3-4-12(18-11)13-8(14)5-7(16)6-9(13)15/h3-6,10H,2,17H2,1H3
InChIKeyQGHQTPROTPPFLE-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.00
Rot. Bonds3

About 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine

1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine (PubChem CID 114209207) has the molecular formula C13H12Br2ClNS and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine
PubChem CID114209207
Molecular FormulaC13H12Br2ClNS
Molecular Weight409.57 g/mol
Exact Mass406.87
IUPAC Name1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine
SMILESCCC(N)c1ccc(-c2c(Br)cc(Cl)cc2Br)s1
InChIInChI=1S/C13H12Br2ClNS/c1-2-10(17)11-3-4-12(18-11)13-8(14)5-7(16)6-9(13)15/h3-6,10H,2,17H2,1H3
InChIKeyQGHQTPROTPPFLE-UHFFFAOYSA-N
XLogP6.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(3,5-dichlorophenyl)thiophen-2-yl]propan-1-amine
CID 43363563
1-[5-(2,5-dichlorophenyl)thiophen-2-yl]propan-1-amine
CID 43363440
1-[5-(3-chloro-4-methylphenyl)thiophen-2-yl]propan-1-amine
CID 43154192
1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-amine
CID 81274603
(1R)-1-(5-chlorothiophen-2-yl)propan-1-amine;hydrochloride
CID 171200569
2-methyl-1-[5-(2,4,6-tribromophenyl)thiophen-2-yl]propan-1-amine
CID 43331832
1-(5-chlorothiophen-2-yl)propan-1-amine;oxalic acid
CID 19830112
(1S)-1-(4,5-dibromothiophen-2-yl)propan-1-amine
CID 82758330
1-[5-(4-tert-butylphenyl)thiophen-2-yl]propan-1-amine
CID 43154259
1-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]propan-1-amine
CID 43154452
1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine
CID 55119174
N-methyl-1-[5-(2,4,6-tribromophenyl)thiophen-2-yl]butan-1-amine
CID 43288060

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine?
The IUPAC name of 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine (CID 114209207) is 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine is CCC(N)c1ccc(-c2c(Br)cc(Cl)cc2Br)s1.
What is the InChIKey of 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine?
The InChIKey is QGHQTPROTPPFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2ClNS/c1-2-10(17)11-3-4-12(18-11)13-8(14)5-7(16)6-9(13)15/h3-6,10H,2,17H2,1H3.
What are the key properties of 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine?
1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine has a molecular weight of 409.57 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine is sourced from PubChem (CID 114209207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).