N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine

C17H21Br2NS — CID 107950847

IUPACN-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)(C)C)s1)c1ccc(Br)cc1Br
InChIInChI=1S/C17H21Br2NS/c1-5-20-16(12-7-6-11(18)10-13(12)19)14-8-9-15(21-14)17(2,3)4/h6-10,16,20H,5H2,1-4H3
InChIKeyFZYWHAYVBKJZLL-UHFFFAOYSA-N
MW431.24 g/mol
LogP6.27
Rot. Bonds4

About N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine

N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine (PubChem CID 107950847) has the molecular formula C17H21Br2NS and a molecular weight of 431.24 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
PubChem CID107950847
Molecular FormulaC17H21Br2NS
Molecular Weight431.24 g/mol
Exact Mass428.98
IUPAC NameN-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)(C)C)s1)c1ccc(Br)cc1Br
InChIInChI=1S/C17H21Br2NS/c1-5-20-16(12-7-6-11(18)10-13(12)19)14-8-9-15(21-14)17(2,3)4/h6-10,16,20H,5H2,1-4H3
InChIKeyFZYWHAYVBKJZLL-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-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine
CID 107987595
N-[(5-tert-butylthiophen-2-yl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861143
N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine
CID 107961243
N-[(2,5-dibromophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 43489620
N-[(2,4-dibromophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 107945585
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 61104179
N-[(2,4-dibromophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 107945869
N-[(2,4-dibromophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 107950513
N-[(3-chlorothiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
CID 107947216
N-[(4-bromo-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 115368910
1-(2,4-dibromophenyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 107946211
N-[(2,4-dibromophenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 107944930

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine (CID 107950847) is N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine is CCNC(c1ccc(C(C)(C)C)s1)c1ccc(Br)cc1Br.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine?
The InChIKey is FZYWHAYVBKJZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NS/c1-5-20-16(12-7-6-11(18)10-13(12)19)14-8-9-15(21-14)17(2,3)4/h6-10,16,20H,5H2,1-4H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine?
N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)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-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine is sourced from PubChem (CID 107950847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).