1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine

C12H19NO4S2 — CID 117490792

IUPAC1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1ccc(S(C)(=O)=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO4S2/c1-12(2,13)8-9-5-6-10(18(3,14)15)11(7-9)19(4,16)17/h5-7H,8,13H2,1-4H3
InChIKeyAPGUBNBTTSYSDT-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.77
Rot. Bonds4

About 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine

1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine (PubChem CID 117490792) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine
PubChem CID117490792
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1ccc(S(C)(=O)=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO4S2/c1-12(2,13)8-9-5-6-10(18(3,14)15)11(7-9)19(4,16)17/h5-7H,8,13H2,1-4H3
InChIKeyAPGUBNBTTSYSDT-UHFFFAOYSA-N
XLogP0.77
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-(3-methylsulfonylphenyl)propan-2-amine
CID 82618444
1-(4-amino-3-methylsulfonylphenyl)-2-methylpropan-2-ol
CID 116998659
4-(2-amino-2-methylpropyl)benzenesulfonamide
CID 130155148
4-[[bis(methylsulfonyl)amino]methyl]-2-methylsulfonylbenzenesulfonamide
CID 163361981
2-methyl-1-phenylpropan-2-amine;sulfuric acid
CID 174984746
6-(2-amino-2-methylpropyl)-2-fluoro-3-methylsulfonylphenol
CID 117407300
1-(2,5-difluoro-4-methylsulfonylphenyl)-2-methylpropan-2-amine
CID 117412591
1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-amine
CID 23109614
1-(2-bromo-6-methylsulfonylphenyl)-2-methylpropan-2-amine
CID 117491422
4-(2-amino-2-methylpropyl)-2-chlorophenol
CID 12826919
1-(1-benzothiophen-5-yl)-2-methylpropan-2-amine
CID 124505719
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine (CID 117490792) is 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine is CC(C)(N)Cc1ccc(S(C)(=O)=O)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine?
The InChIKey is APGUBNBTTSYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-12(2,13)8-9-5-6-10(18(3,14)15)11(7-9)19(4,16)17/h5-7H,8,13H2,1-4H3.
What are the key properties of 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine?
1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine has a molecular weight of 305.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(methylsulfonyl)phenyl]-2-methylpropan-2-amine is sourced from PubChem (CID 117490792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).