[3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine

C13H21NO2S — CID 107766927

IUPAC[3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine
SMILESCC(C)C(C)S(=O)(=O)Cc1cccc(CN)c1
InChIInChI=1S/C13H21NO2S/c1-10(2)11(3)17(15,16)9-13-6-4-5-12(7-13)8-14/h4-7,10-11H,8-9,14H2,1-3H3
InChIKeyLKUZURCSNWRPCK-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.10
Rot. Bonds5

About [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine

[3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine (PubChem CID 107766927) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine
PubChem CID107766927
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name[3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine
SMILESCC(C)C(C)S(=O)(=O)Cc1cccc(CN)c1
InChIInChI=1S/C13H21NO2S/c1-10(2)11(3)17(15,16)9-13-6-4-5-12(7-13)8-14/h4-7,10-11H,8-9,14H2,1-3H3
InChIKeyLKUZURCSNWRPCK-UHFFFAOYSA-N
XLogP2.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)phenyl]-N-methylmethanesulfonamide
CID 47002560
1-[3-(aminomethyl)phenyl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylmethanesulfonamide
CID 103188514
1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide
CID 54885768
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
1-[3-(aminomethyl)phenyl]ethanesulfonamide
CID 91356292
1-[3-(aminomethyl)phenyl]-N-methyl-N-phenylmethanesulfonamide
CID 60979524
[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
CID 145400663
[3-(2-methylsulfonylethyl)phenyl]methanamine
CID 115028445
4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one
CID 160914194
3-(aminomethyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114803317
1-[3-(aminomethyl)phenyl]-N-methyl-N-propylmethanesulfonamide
CID 54885724
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine (CID 107766927) is [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine is CC(C)C(C)S(=O)(=O)Cc1cccc(CN)c1.
What is the InChIKey of [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine?
The InChIKey is LKUZURCSNWRPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(2)11(3)17(15,16)9-13-6-4-5-12(7-13)8-14/h4-7,10-11H,8-9,14H2,1-3H3.
What are the key properties of [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine?
[3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine has a molecular weight of 255.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 107766927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).