2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine

C16H27NO2S — CID 115632357

IUPAC2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine
SMILESCCCCCOc1ccc(CNCCS(=O)CC)cc1
InChIInChI=1S/C16H27NO2S/c1-3-5-6-12-19-16-9-7-15(8-10-16)14-17-11-13-20(18)4-2/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyWNWNXPDZMHRJRW-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.11
Rot. Bonds11

About 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine

2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine (PubChem CID 115632357) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine
PubChem CID115632357
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine
SMILESCCCCCOc1ccc(CNCCS(=O)CC)cc1
InChIInChI=1S/C16H27NO2S/c1-3-5-6-12-19-16-9-7-15(8-10-16)14-17-11-13-20(18)4-2/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyWNWNXPDZMHRJRW-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.11
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

N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711791
3-[(4-pentoxyphenyl)methylamino]propanamide
CID 43553209
2-[(4-octoxyphenyl)methylamino]acetaldehyde
CID 170224550
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 115627092
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
CID 142267694

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine (CID 115632357) is 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine is CCCCCOc1ccc(CNCCS(=O)CC)cc1.
What is the InChIKey of 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine?
The InChIKey is WNWNXPDZMHRJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-3-5-6-12-19-16-9-7-15(8-10-16)14-17-11-13-20(18)4-2/h7-10,17H,3-6,11-14H2,1-2H3.
What are the key properties of 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine?
2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine has a molecular weight of 297.46 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 115632357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).