3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine

C12H19NO2S — CID 64660415

IUPAC3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCS(=O)c1ccccc1
InChIInChI=1S/C12H19NO2S/c1-15-10-9-13-8-5-11-16(14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyNZRVTBDKLKLXLO-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.42
Rot. Bonds8

About 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine

3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 64660415) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine
PubChem CID64660415
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCS(=O)c1ccccc1
InChIInChI=1S/C12H19NO2S/c1-15-10-9-13-8-5-11-16(14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyNZRVTBDKLKLXLO-UHFFFAOYSA-N
XLogP1.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.42
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

3-(4-bromophenyl)sulfinyl-N-(2-methoxyethyl)propan-1-amine
CID 64653443
3-(2,4-dimethylphenyl)sulfinyl-N-(2-methoxyethyl)propan-1-amine
CID 64657925
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
N-[2-(benzenesulfinyl)ethyl]-1-methoxypropan-2-amine
CID 115718675
N-(2-methoxyethyl)-3-(2-methoxyethylsulfinyl)propan-1-amine
CID 64652701
N-(2-methoxyethyl)-6-phenoxyhexan-1-amine
CID 64503530
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
N-(2-methoxyethyl)-3-[(3-methylphenyl)methylsulfinyl]propan-1-amine
CID 64657427
4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine
CID 15230147
octadecylsulfinylbenzene
CID 10937741
N-[2-(2-methoxyethoxy)ethyl]-3-phenoxypropan-1-amine
CID 62937995
N,N'-bis(2-methoxyethyl)butane-1,4-diamine
CID 62568234

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine (CID 64660415) is 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine is COCCNCCCS(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is NZRVTBDKLKLXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-15-10-9-13-8-5-11-16(14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine?
3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 64660415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).