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

C13H21NO2S — CID 64653988

IUPAC[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)C(C)(C)C
InChIInChI=1S/C13H21NO2S/c1-13(2,3)17(15)9-11-7-10(8-14)5-6-12(11)16-4/h5-7H,8-9,14H2,1-4H3
InChIKeyWERYIKIJZBDROQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.20
Rot. Bonds4

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

[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine (PubChem CID 64653988) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine
PubChem CID64653988
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)C(C)(C)C
InChIInChI=1S/C13H21NO2S/c1-13(2,3)17(15)9-11-7-10(8-14)5-6-12(11)16-4/h5-7H,8-9,14H2,1-4H3
InChIKeyWERYIKIJZBDROQ-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethanamine
CID 64653784
[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine
CID 64676478
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567
[2-methoxy-5-(methylsulfinylmethyl)phenyl]methanamine
CID 81332900
[3-[(2,4-dimethylphenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64659288
[3-[(2,5-difluorophenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64653492
[4-methoxy-3-(2-methylbutan-2-yloxymethyl)phenyl]methanamine
CID 62018202
[3-[(dimethylamino)methyl]-4-methoxyphenyl]methanamine;hydrochloride
CID 156589399
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde
CID 174050388
N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64652983
[4-methoxy-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methanamine
CID 106665154

Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine?
The IUPAC name of [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine (CID 64653988) is [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine is COc1ccc(CN)cc1CS(=O)C(C)(C)C.
What is the InChIKey of [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine?
The InChIKey is WERYIKIJZBDROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,3)17(15)9-11-7-10(8-14)5-6-12(11)16-4/h5-7H,8-9,14H2,1-4H3.
What are the key properties of [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine?
[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine has a molecular weight of 255.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine is sourced from PubChem (CID 64653988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).