[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine

C13H21NO2S — CID 107767146

IUPAC[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine
SMILESCCC(C)CS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C13H21NO2S/c1-3-11(2)9-17(15,16)10-13-6-4-12(8-14)5-7-13/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyIIKOZMCZQGXYLL-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.11
Rot. Bonds6

About [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine

[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine (PubChem CID 107767146) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine
PubChem CID107767146
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine
SMILESCCC(C)CS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C13H21NO2S/c1-3-11(2)9-17(15,16)10-13-6-4-12(8-14)5-7-13/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyIIKOZMCZQGXYLL-UHFFFAOYSA-N
XLogP2.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(heptylsulfonylmethyl)phenyl]methanamine
CID 82182637
N-[4-(aminomethyl)phenyl]-2-(2-methylbutylsulfonyl)propanamide
CID 107767176
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81198026
2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
2-methyl-3-(pyridin-4-ylmethylsulfonyl)propan-1-amine
CID 81202392
4-[(3-amino-2-methylpropyl)sulfonylmethyl]benzamide
CID 81196401
4-(aminomethyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295859
3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81197359
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
3-[(3-amino-2-methylpropyl)sulfonylmethyl]phenol
CID 81196409
1-[4-(aminomethyl)phenyl]-N-ethyl-N-(2-ethylbutyl)methanesulfonamide
CID 43588630
3-[(3-chlorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202387

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine (CID 107767146) is [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine is CCC(C)CS(=O)(=O)Cc1ccc(CN)cc1.
What is the InChIKey of [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine?
The InChIKey is IIKOZMCZQGXYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-11(2)9-17(15,16)10-13-6-4-12(8-14)5-7-13/h4-7,11H,3,8-10,14H2,1-2H3.
What are the key properties of [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine?
[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine has a molecular weight of 255.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 107767146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).