N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine

C22H27NS — CID 176910613

IUPACN-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(N(c2csc3ccccc23)C(C)(C)C)cc1
InChIInChI=1S/C22H27NS/c1-21(2,3)16-11-13-17(14-12-16)23(22(4,5)6)19-15-24-20-10-8-7-9-18(19)20/h7-15H,1-6H3
InChIKeyGACFVRUFZNRLKB-UHFFFAOYSA-N
MW337.53 g/mol
LogP7.14
Rot. Bonds2

About N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine

N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine (PubChem CID 176910613) has the molecular formula C22H27NS and a molecular weight of 337.53 g/mol. Its IUPAC name is N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
PubChem CID176910613
Molecular FormulaC22H27NS
Molecular Weight337.53 g/mol
Exact Mass337.19
IUPAC NameN-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(N(c2csc3ccccc23)C(C)(C)C)cc1
InChIInChI=1S/C22H27NS/c1-21(2,3)16-11-13-17(14-12-16)23(22(4,5)6)19-15-24-20-10-8-7-9-18(19)20/h7-15H,1-6H3
InChIKeyGACFVRUFZNRLKB-UHFFFAOYSA-N
XLogP7.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.53
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The IUPAC name of N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine (CID 176910613) is N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine.
What is the SMILES notation for N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The canonical SMILES for N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine is CC(C)(C)c1ccc(N(c2csc3ccccc23)C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
The InChIKey is GACFVRUFZNRLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NS/c1-21(2,3)16-11-13-17(14-12-16)23(22(4,5)6)19-15-24-20-10-8-7-9-18(19)20/h7-15H,1-6H3.
What are the key properties of N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine?
N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine has a molecular weight of 337.53 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 176910613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).