N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine

C15H25NO2S — CID 64652313

IUPACN-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CS(=O)C(C)CC)c1
InChIInChI=1S/C15H25NO2S/c1-5-12(3)19(17)11-14-9-13(10-16-6-2)7-8-15(14)18-4/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKeyVTZWBTKNKJOVQX-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.85
Rot. Bonds8

About N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine

N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine (PubChem CID 64652313) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
PubChem CID64652313
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC NameN-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CS(=O)C(C)CC)c1
InChIInChI=1S/C15H25NO2S/c1-5-12(3)19(17)11-14-9-13(10-16-6-2)7-8-15(14)18-4/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKeyVTZWBTKNKJOVQX-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.85
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

N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
CID 64654833
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-propan-2-ylpropan-1-amine
CID 62017221
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
N-[(3-ethyl-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 82224262
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62018369
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 82005147
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylbutan-1-amine
CID 62019095
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine (CID 64652313) is N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine is CCNCc1ccc(OC)c(CS(=O)C(C)CC)c1.
What is the InChIKey of N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine?
The InChIKey is VTZWBTKNKJOVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-5-12(3)19(17)11-14-9-13(10-16-6-2)7-8-15(14)18-4/h7-9,12,16H,5-6,10-11H2,1-4H3.
What are the key properties of N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine?
N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine has a molecular weight of 283.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 64652313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).