1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine

C17H25NS — CID 114377850

IUPAC1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCNCc1sc2ccc(C(C)(C)C)cc2c1C(C)C
InChIInChI=1S/C17H25NS/c1-11(2)16-13-9-12(17(3,4)5)7-8-14(13)19-15(16)10-18-6/h7-9,11,18H,10H2,1-6H3
InChIKeyOLDSOSUAFRBJOX-UHFFFAOYSA-N
MW275.46 g/mol
LogP5.04
Rot. Bonds3

About 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine

1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine (PubChem CID 114377850) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine
PubChem CID114377850
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCNCc1sc2ccc(C(C)(C)C)cc2c1C(C)C
InChIInChI=1S/C17H25NS/c1-11(2)16-13-9-12(17(3,4)5)7-8-14(13)19-15(16)10-18-6/h7-9,11,18H,10H2,1-6H3
InChIKeyOLDSOSUAFRBJOX-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine (CID 114377850) is 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine is CNCc1sc2ccc(C(C)(C)C)cc2c1C(C)C.
What is the InChIKey of 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine?
The InChIKey is OLDSOSUAFRBJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-11(2)16-13-9-12(17(3,4)5)7-8-14(13)19-15(16)10-18-6/h7-9,11,18H,10H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine?
1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine has a molecular weight of 275.46 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 114377850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).