(5-tert-butyl-1-benzothiophen-2-yl)methanamine

C13H17NS — CID 84740294

IUPAC(5-tert-butyl-1-benzothiophen-2-yl)methanamine
SMILESCC(C)(C)c1ccc2sc(CN)cc2c1
InChIInChI=1S/C13H17NS/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,8,14H2,1-3H3
InChIKeyBQJUSIFPVDWTKD-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.66
Rot. Bonds1

About (5-tert-butyl-1-benzothiophen-2-yl)methanamine

(5-tert-butyl-1-benzothiophen-2-yl)methanamine (PubChem CID 84740294) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is (5-tert-butyl-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(5-tert-butyl-1-benzothiophen-2-yl)methanamine
PubChem CID84740294
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name(5-tert-butyl-1-benzothiophen-2-yl)methanamine
SMILESCC(C)(C)c1ccc2sc(CN)cc2c1
InChIInChI=1S/C13H17NS/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,8,14H2,1-3H3
InChIKeyBQJUSIFPVDWTKD-UHFFFAOYSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (5-tert-butyl-1-benzothiophen-2-yl)methanamine (CID 84740294) is (5-tert-butyl-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (5-tert-butyl-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (5-tert-butyl-1-benzothiophen-2-yl)methanamine is CC(C)(C)c1ccc2sc(CN)cc2c1.
What is the InChIKey of (5-tert-butyl-1-benzothiophen-2-yl)methanamine?
The InChIKey is BQJUSIFPVDWTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,8,14H2,1-3H3.
What are the key properties of (5-tert-butyl-1-benzothiophen-2-yl)methanamine?
(5-tert-butyl-1-benzothiophen-2-yl)methanamine has a molecular weight of 219.35 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 84740294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).