(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine

C17H21NO2S — CID 43110476

IUPAC(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
SMILESCc1cc(C)c(C(N)c2cccc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C17H21NO2S/c1-11-8-12(2)16(13(3)9-11)17(18)14-6-5-7-15(10-14)21(4,19)20/h5-10,17H,18H2,1-4H3
InChIKeyFDHLMHHCFALJSD-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.06
Rot. Bonds3

About (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine

(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine (PubChem CID 43110476) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
PubChem CID43110476
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
SMILESCc1cc(C)c(C(N)c2cccc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C17H21NO2S/c1-11-8-12(2)16(13(3)9-11)17(18)14-6-5-7-15(10-14)21(4,19)20/h5-10,17H,18H2,1-4H3
InChIKeyFDHLMHHCFALJSD-UHFFFAOYSA-N
XLogP3.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500831
(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500829
(3-chlorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 115811597
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166
2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115790732
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
CID 162344458
1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61086513
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine?
The IUPAC name of (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine (CID 43110476) is (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine.
What is the SMILES notation for (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine?
The canonical SMILES for (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine is Cc1cc(C)c(C(N)c2cccc(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine?
The InChIKey is FDHLMHHCFALJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-11-8-12(2)16(13(3)9-11)17(18)14-6-5-7-15(10-14)21(4,19)20/h5-10,17H,18H2,1-4H3.
What are the key properties of (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine?
(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine has a molecular weight of 303.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine is sourced from PubChem (CID 43110476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).