2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine

C17H21NO2S — CID 115627050

IUPAC2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H21NO2S/c1-2-21(19)12-11-18-14-15-7-6-10-17(13-15)20-16-8-4-3-5-9-16/h3-10,13,18H,2,11-12,14H2,1H3
InChIKeyIKBOZIMQAXESQH-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.34
Rot. Bonds8

About 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine

2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine (PubChem CID 115627050) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine
PubChem CID115627050
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H21NO2S/c1-2-21(19)12-11-18-14-15-7-6-10-17(13-15)20-16-8-4-3-5-9-16/h3-10,13,18H,2,11-12,14H2,1H3
InChIKeyIKBOZIMQAXESQH-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
3-[(3-phenoxyphenyl)methylamino]propanenitrile
CID 28728151
N-ethyl-2-[(3-phenoxyphenyl)methylamino]acetamide
CID 43398912
2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
CID 122129239
N-[[3-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 63942115
N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
CID 63943681
N-[(3-phenoxyphenyl)methyl]-2-pyridin-2-ylethanamine
CID 21071539
N-[[3-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 63942334
(2R)-2-[(3-phenoxyphenyl)methylamino]butan-1-ol
CID 28723157
N-[[3-(3-methylphenoxy)phenyl]methyl]ethanamine
CID 63942314
3-methyl-N-[(3-phenoxyphenyl)methyl]pentan-2-amine
CID 63456005

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine (CID 115627050) is 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine is CCS(=O)CCNCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine?
The InChIKey is IKBOZIMQAXESQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-21(19)12-11-18-14-15-7-6-10-17(13-15)20-16-8-4-3-5-9-16/h3-10,13,18H,2,11-12,14H2,1H3.
What are the key properties of 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine?
2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine has a molecular weight of 303.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 115627050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).