(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine

C13H16BrNS — CID 114378236

IUPAC(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine
SMILESCC(C)(C)c1c(CN)sc2c(Br)cccc12
InChIInChI=1S/C13H16BrNS/c1-13(2,3)11-8-5-4-6-9(14)12(8)16-10(11)7-15/h4-6H,7,15H2,1-3H3
InChIKeySTQKNILBGCNOPN-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.42
Rot. Bonds1

About (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine

(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine (PubChem CID 114378236) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine
PubChem CID114378236
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC Name(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine
SMILESCC(C)(C)c1c(CN)sc2c(Br)cccc12
InChIInChI=1S/C13H16BrNS/c1-13(2,3)11-8-5-4-6-9(14)12(8)16-10(11)7-15/h4-6H,7,15H2,1-3H3
InChIKeySTQKNILBGCNOPN-UHFFFAOYSA-N
XLogP4.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine
CID 114378219
7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
CID 130866068
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
3-(7-bromo-1-benzothiophen-3-yl)-3-methylbutan-1-amine
CID 81146769
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
2,7-dibromo-3-chloro-1-benzothiophene
CID 130883075
(2S)-2-amino-2-(2,6-dibromophenyl)propan-1-ol
CID 131218128
N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378246
7-bromo-3-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130969980
7-bromo-3-(bromomethyl)-1-benzothiophene-2-thiol
CID 131030774
4-bromo-6-chlorodibenzothiophene
CID 54757064

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine (CID 114378236) is (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine is CC(C)(C)c1c(CN)sc2c(Br)cccc12.
What is the InChIKey of (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine?
The InChIKey is STQKNILBGCNOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-13(2,3)11-8-5-4-6-9(14)12(8)16-10(11)7-15/h4-6H,7,15H2,1-3H3.
What are the key properties of (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine?
(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine has a molecular weight of 298.25 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 114378236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).