N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine

C21H25NS — CID 139618212

IUPACN-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine
SMILESCN(Cc1ccc(C(C)(C)C)cc1)Cc1cc2ccccc2s1
InChIInChI=1S/C21H25NS/c1-21(2,3)18-11-9-16(10-12-18)14-22(4)15-19-13-17-7-5-6-8-20(17)23-19/h5-13H,14-15H2,1-4H3
InChIKeyLSHINEJOPLGVKF-UHFFFAOYSA-N
MW323.51 g/mol
LogP5.83
Rot. Bonds4

About N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine

N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine (PubChem CID 139618212) has the molecular formula C21H25NS and a molecular weight of 323.51 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine
PubChem CID139618212
Molecular FormulaC21H25NS
Molecular Weight323.51 g/mol
Exact Mass323.17
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine
SMILESCN(Cc1ccc(C(C)(C)C)cc1)Cc1cc2ccccc2s1
InChIInChI=1S/C21H25NS/c1-21(2,3)18-11-9-16(10-12-18)14-22(4)15-19-13-17-7-5-6-8-20(17)23-19/h5-13H,14-15H2,1-4H3
InChIKeyLSHINEJOPLGVKF-UHFFFAOYSA-N
XLogP5.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine (CID 139618212) is N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine is CN(Cc1ccc(C(C)(C)C)cc1)Cc1cc2ccccc2s1.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine?
The InChIKey is LSHINEJOPLGVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NS/c1-21(2,3)18-11-9-16(10-12-18)14-22(4)15-19-13-17-7-5-6-8-20(17)23-19/h5-13H,14-15H2,1-4H3.
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine?
N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine has a molecular weight of 323.51 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-1-(4-tert-butylphenyl)-N-methylmethanamine is sourced from PubChem (CID 139618212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).