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

C17H21NOS — CID 64620227

IUPAC1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CSCc2ccccc2)c1
InChIInChI=1S/C17H21NOS/c1-18-11-15-8-9-17(19-2)16(10-15)13-20-12-14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3
InChIKeyNGAXUPYUUBTFCH-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.85
Rot. Bonds7

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

1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine (PubChem CID 64620227) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
PubChem CID64620227
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CSCc2ccccc2)c1
InChIInChI=1S/C17H21NOS/c1-18-11-15-8-9-17(19-2)16(10-15)13-20-12-14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3
InChIKeyNGAXUPYUUBTFCH-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.85
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

1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64660300
1-[3-[(2-methoxyphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66347822
1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
CID 64626408
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64648679
1-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]-N-methylmethanamine
CID 174192701
N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
1-[4-methoxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64627024
bicyclo[4.2.0]octa-1,3,5-triene;1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 174695660
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
1-[3-bromo-4-[(2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045660

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine (CID 64620227) is 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine is CNCc1ccc(OC)c(CSCc2ccccc2)c1.
What is the InChIKey of 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The InChIKey is NGAXUPYUUBTFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-18-11-15-8-9-17(19-2)16(10-15)13-20-12-14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine has a molecular weight of 287.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 64620227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).