[4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine

C15H16BrNO2S — CID 106794490

IUPAC[4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine
SMILESCOc1cc(CS(=O)c2ccc(Br)cc2)ccc1CN
InChIInChI=1S/C15H16BrNO2S/c1-19-15-8-11(2-3-12(15)9-17)10-20(18)14-6-4-13(16)5-7-14/h2-8H,9-10,17H2,1H3
InChIKeyPXEHNJHWVVFXHU-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.22
Rot. Bonds5

About [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine

[4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine (PubChem CID 106794490) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine
PubChem CID106794490
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name[4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine
SMILESCOc1cc(CS(=O)c2ccc(Br)cc2)ccc1CN
InChIInChI=1S/C15H16BrNO2S/c1-19-15-8-11(2-3-12(15)9-17)10-20(18)14-6-4-13(16)5-7-14/h2-8H,9-10,17H2,1H3
InChIKeyPXEHNJHWVVFXHU-UHFFFAOYSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde
CID 174050388
[2-methoxy-5-(methylsulfinylmethyl)phenyl]methanamine
CID 81332900
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
1-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]methanesulfinamide
CID 170623503
[4-[(2-bromophenyl)methoxymethyl]-2-methoxyphenyl]methanamine
CID 106786393
4-[(4-bromophenyl)sulfinylmethyl]pyridine
CID 155231709
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 106785478
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302400
[4-fluoro-2-[(4-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328809

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine?
The IUPAC name of [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine (CID 106794490) is [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine.
What is the SMILES notation for [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine?
The canonical SMILES for [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine is COc1cc(CS(=O)c2ccc(Br)cc2)ccc1CN.
What is the InChIKey of [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine?
The InChIKey is PXEHNJHWVVFXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-19-15-8-11(2-3-12(15)9-17)10-20(18)14-6-4-13(16)5-7-14/h2-8H,9-10,17H2,1H3.
What are the key properties of [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine?
[4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine has a molecular weight of 354.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine is sourced from PubChem (CID 106794490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).