N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine

C20H27NO2S — CID 51086178

IUPACN-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
SMILESCC(C)(C)c1ccc(CNCc2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27NO2S/c1-20(2,3)19-11-9-17(10-12-19)14-21-13-16-5-7-18(8-6-16)15-24(4,22)23/h5-12,21H,13-15H2,1-4H3
InChIKeyLIYKAJAAZBRNEF-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.82
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine

N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine (PubChem CID 51086178) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
PubChem CID51086178
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
SMILESCC(C)(C)c1ccc(CNCc2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27NO2S/c1-20(2,3)19-11-9-17(10-12-19)14-21-13-16-5-7-18(8-6-16)15-24(4,22)23/h5-12,21H,13-15H2,1-4H3
InChIKeyLIYKAJAAZBRNEF-UHFFFAOYSA-N
XLogP3.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine (CID 51086178) is N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine is CC(C)(C)c1ccc(CNCc2ccc(CS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The InChIKey is LIYKAJAAZBRNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-20(2,3)19-11-9-17(10-12-19)14-21-13-16-5-7-18(8-6-16)15-24(4,22)23/h5-12,21H,13-15H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine has a molecular weight of 345.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 51086178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).