1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine

C17H21NO2S — CID 64660300

IUPAC1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C17H21NO2S/c1-18-11-15-8-9-17(20-2)16(10-15)13-21(19)12-14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3
InChIKeyTVVIZRXHRQTMRM-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.86
Rot. Bonds7

About 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine

1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine (PubChem CID 64660300) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
PubChem CID64660300
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C17H21NO2S/c1-18-11-15-8-9-17(20-2)16(10-15)13-21(19)12-14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3
InChIKeyTVVIZRXHRQTMRM-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64658336
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-benzyl-2-[(S)-(5-fluoro-2-methoxyphenyl)methylsulfinyl]acetamide
CID 96548273
3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
CID 114790907
1-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]-N-methylmethanamine
CID 174192701
2-methoxy-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylethanamine
CID 62019469
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 64651678
1-[4-methoxy-3-(4,4,4-trifluorobutoxymethyl)phenyl]-N-methylmethanamine
CID 82790045
2,2,2-trifluoro-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylethanamine
CID 62018917

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine (CID 64660300) is 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine is CNCc1ccc(OC)c(CS(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The InChIKey is TVVIZRXHRQTMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-18-11-15-8-9-17(20-2)16(10-15)13-21(19)12-14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine has a molecular weight of 303.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 64660300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).