N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

C17H21Br2NS — CID 43493260

IUPACN-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)(C)C)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C17H21Br2NS/c1-5-20-15(13-10-14(18)21-16(13)19)11-6-8-12(9-7-11)17(2,3)4/h6-10,15,20H,5H2,1-4H3
InChIKeyPDJRJCKOHXTDDK-UHFFFAOYSA-N
MW431.24 g/mol
LogP6.27
Rot. Bonds4

About N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (PubChem CID 43493260) has the molecular formula C17H21Br2NS and a molecular weight of 431.24 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
PubChem CID43493260
Molecular FormulaC17H21Br2NS
Molecular Weight431.24 g/mol
Exact Mass428.98
IUPAC NameN-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)(C)C)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C17H21Br2NS/c1-5-20-15(13-10-14(18)21-16(13)19)11-6-8-12(9-7-11)17(2,3)4/h6-10,15,20H,5H2,1-4H3
InChIKeyPDJRJCKOHXTDDK-UHFFFAOYSA-N
XLogP6.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.24
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine
CID 107961111
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
CID 107969254
N-[(2-bromophenyl)-(4-tert-butylphenyl)methyl]ethanamine
CID 43491265
N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43497910
N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine
CID 107968835
N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43629866
N-[(2,5-dibromothiophen-3-yl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 43493204
N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107967975
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (CID 43493260) is N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(C(C)(C)C)cc1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The InChIKey is PDJRJCKOHXTDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NS/c1-5-20-15(13-10-14(18)21-16(13)19)11-6-8-12(9-7-11)17(2,3)4/h6-10,15,20H,5H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine has a molecular weight of 431.24 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 43493260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).