N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine

C16H27NO2S — CID 64613678

IUPACN-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCCOC)c1ccc(OCC)cc1
InChIInChI=1S/C16H27NO2S/c1-4-10-17-16(13-20-12-11-18-3)14-6-8-15(9-7-14)19-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3
InChIKeyCPTADCKUMYORBP-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.51
Rot. Bonds11

About N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine

N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine (PubChem CID 64613678) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
PubChem CID64613678
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCCOC)c1ccc(OCC)cc1
InChIInChI=1S/C16H27NO2S/c1-4-10-17-16(13-20-12-11-18-3)14-6-8-15(9-7-14)19-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3
InChIKeyCPTADCKUMYORBP-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64615746
N-[2-(2-methoxyethylsulfanyl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 64610335
N-[1-(4-ethylphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
CID 64614295
2-(2-methoxyethylsulfanyl)-N-methyl-1-(4-propoxyphenyl)ethanamine
CID 64613252
N-[2-(2-methoxyethylsulfanyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64614717
N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107764019
N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine
CID 64652903
1-(4-ethoxyphenyl)-3-propoxy-N-propylpropan-1-amine
CID 105140802
3-(4-ethoxyphenyl)-3-(propylamino)propan-1-ol
CID 64812605
N-[1-(4-methylphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64614922
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169
1-(4-ethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 114874341

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine (CID 64613678) is N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCCOC)c1ccc(OCC)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine?
The InChIKey is CPTADCKUMYORBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-10-17-16(13-20-12-11-18-3)14-6-8-15(9-7-14)19-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3.
What are the key properties of N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine?
N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 64613678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).