N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine

C16H19Br2NS — CID 80533737

IUPACN-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)C)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H19Br2NS/c1-4-19-15(14-9-13(17)16(18)20-14)12-7-5-11(6-8-12)10(2)3/h5-10,15,19H,4H2,1-3H3
InChIKeySQPPMXMTNZIRNT-UHFFFAOYSA-N
MW417.21 g/mol
LogP6.10
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine (PubChem CID 80533737) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
PubChem CID80533737
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)C)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H19Br2NS/c1-4-19-15(14-9-13(17)16(18)20-14)12-7-5-11(6-8-12)10(2)3/h5-10,15,19H,4H2,1-3H3
InChIKeySQPPMXMTNZIRNT-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105007128
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine
CID 105018887
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(3-chlorothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536325
N-[(4,5-dibromothiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 80534031
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81284616
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 80535599

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine (CID 80533737) is N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine is CCNC(c1ccc(C(C)C)cc1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine?
The InChIKey is SQPPMXMTNZIRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-4-19-15(14-9-13(17)16(18)20-14)12-7-5-11(6-8-12)10(2)3/h5-10,15,19H,4H2,1-3H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine has a molecular weight of 417.21 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 80533737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).