N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine

C15H20BrNS — CID 114378219

IUPACN-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNCc1sc2c(Br)cccc2c1C(C)(C)C
InChIInChI=1S/C15H20BrNS/c1-5-17-9-12-13(15(2,3)4)10-7-6-8-11(16)14(10)18-12/h6-8,17H,5,9H2,1-4H3
InChIKeyIKMXZZLMYQBTFI-UHFFFAOYSA-N
MW326.30 g/mol
LogP5.07
Rot. Bonds3

About N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine

N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 114378219) has the molecular formula C15H20BrNS and a molecular weight of 326.30 g/mol. Its IUPAC name is N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID114378219
Molecular FormulaC15H20BrNS
Molecular Weight326.30 g/mol
Exact Mass325.05
IUPAC NameN-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNCc1sc2c(Br)cccc2c1C(C)(C)C
InChIInChI=1S/C15H20BrNS/c1-5-17-9-12-13(15(2,3)4)10-7-6-8-11(16)14(10)18-12/h6-8,17H,5,9H2,1-4H3
InChIKeyIKMXZZLMYQBTFI-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine
CID 114378236
N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378246
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378235
N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114377810
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
N-[[7-methoxy-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378380
N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114887785
1-(3-tert-butyl-1-benzothiophen-2-yl)-N-methylmethanamine
CID 114378025
7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
CID 130866068
N-[[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62403555
1-bromo-2,3-dimethylbenzene;N-ethylethanamine
CID 143866521
7-bromo-3-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130969980

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine (CID 114378219) is N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine is CCNCc1sc2c(Br)cccc2c1C(C)(C)C.
What is the InChIKey of N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is IKMXZZLMYQBTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNS/c1-5-17-9-12-13(15(2,3)4)10-7-6-8-11(16)14(10)18-12/h6-8,17H,5,9H2,1-4H3.
What are the key properties of N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine?
N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 326.30 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 114378219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).