3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine

C15H25NO2S — CID 81198026

IUPAC3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine
SMILESCC(CN)CS(=O)(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H25NO2S/c1-12(9-16)10-19(17,18)11-13-5-7-14(8-6-13)15(2,3)4/h5-8,12H,9-11,16H2,1-4H3
InChIKeyWJHJTPRIYODQJT-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.49
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine

3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine (PubChem CID 81198026) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine
PubChem CID81198026
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine
SMILESCC(CN)CS(=O)(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H25NO2S/c1-12(9-16)10-19(17,18)11-13-5-7-14(8-6-13)15(2,3)4/h5-8,12H,9-11,16H2,1-4H3
InChIKeyWJHJTPRIYODQJT-UHFFFAOYSA-N
XLogP2.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(pyridin-4-ylmethylsulfonyl)propan-1-amine
CID 81202392
4-[(3-amino-2-methylpropyl)sulfonylmethyl]benzamide
CID 81196401
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64914537
3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81197359
[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107767146
3-[(3-amino-2-methylpropyl)sulfonylmethyl]phenol
CID 81196409
3-[(3-chlorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202387
3-ethylsulfonyl-2-methylpropan-1-amine
CID 64698202
2-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]propan-1-amine
CID 81202080
3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202609
1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
CID 78876856
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine (CID 81198026) is 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine is CC(CN)CS(=O)(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine?
The InChIKey is WJHJTPRIYODQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-12(9-16)10-19(17,18)11-13-5-7-14(8-6-13)15(2,3)4/h5-8,12H,9-11,16H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine?
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81198026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).