N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

C20H27NO2S — CID 42919839

IUPACN-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H27NO2S/c1-15(17-8-12-19(13-9-17)24(5,22)23)21-14-16-6-10-18(11-7-16)20(2,3)4/h6-13,15,21H,14H2,1-5H3
InChIKeyVSKWUMBRZWDRAM-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.24
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 42919839) 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-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID42919839
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H27NO2S/c1-15(17-8-12-19(13-9-17)24(5,22)23)21-14-16-6-10-18(11-7-16)20(2,3)4/h6-13,15,21H,14H2,1-5H3
InChIKeyVSKWUMBRZWDRAM-UHFFFAOYSA-N
XLogP4.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.24
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-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (CID 42919839) is N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is CC(NCc1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is VSKWUMBRZWDRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-15(17-8-12-19(13-9-17)24(5,22)23)21-14-16-6-10-18(11-7-16)20(2,3)4/h6-13,15,21H,14H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 345.51 g/mol, XLogP of 4.24, 5 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-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 42919839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).