1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine

C16H19NOS — CID 64620569

IUPAC1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CSc2ccccc2)c1
InChIInChI=1S/C16H19NOS/c1-17-11-13-8-9-16(18-2)14(10-13)12-19-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3
InChIKeyIFILURMRSUTISK-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.71
Rot. Bonds6

About 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine

1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine (PubChem CID 64620569) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
PubChem CID64620569
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CSc2ccccc2)c1
InChIInChI=1S/C16H19NOS/c1-17-11-13-8-9-16(18-2)14(10-13)12-19-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3
InChIKeyIFILURMRSUTISK-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.71
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-[3-[(2-methoxyphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66347822
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227
1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine
CID 79214023
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-[4-methoxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64627024
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64660300
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64611286
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64621443

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine (CID 64620569) is 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine is CNCc1ccc(OC)c(CSc2ccccc2)c1.
What is the InChIKey of 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine?
The InChIKey is IFILURMRSUTISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-17-11-13-8-9-16(18-2)14(10-13)12-19-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine?
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine has a molecular weight of 273.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 64620569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).