[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine

C13H21NO3S — CID 64645567

IUPAC[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H21NO3S/c1-13(2,3)18(15,16)9-11-7-10(8-14)5-6-12(11)17-4/h5-7H,8-9,14H2,1-4H3
InChIKeyUQAYBCHJEUDYKZ-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.87
Rot. Bonds4

About [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine

[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine (PubChem CID 64645567) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
PubChem CID64645567
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H21NO3S/c1-13(2,3)18(15,16)9-11-7-10(8-14)5-6-12(11)17-4/h5-7H,8-9,14H2,1-4H3
InChIKeyUQAYBCHJEUDYKZ-UHFFFAOYSA-N
XLogP1.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64646753
[3-[(4-chlorophenyl)sulfonylmethyl]-4-methoxyphenyl]methanamine
CID 64640596
[3-(cyclohexylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64673615
[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine
CID 64696756
[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine
CID 64653988
[4-methoxy-3-(2-methylbutan-2-yloxymethyl)phenyl]methanamine
CID 62018202
[3-[(dimethylamino)methyl]-4-methoxyphenyl]methanamine;hydrochloride
CID 156589399
[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
CID 65343819
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
CID 65344155
[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine
CID 64676478

Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine?
The IUPAC name of [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine (CID 64645567) is [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine is COc1ccc(CN)cc1CS(=O)(=O)C(C)(C)C.
What is the InChIKey of [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine?
The InChIKey is UQAYBCHJEUDYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-13(2,3)18(15,16)9-11-7-10(8-14)5-6-12(11)17-4/h5-7H,8-9,14H2,1-4H3.
What are the key properties of [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine?
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine has a molecular weight of 271.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine is sourced from PubChem (CID 64645567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).