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

C16H27NOS — CID 64615746

IUPACN-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCCC)c1ccc(OCC)cc1
InChIInChI=1S/C16H27NOS/c1-4-11-17-16(13-19-12-5-2)14-7-9-15(10-8-14)18-6-3/h7-10,16-17H,4-6,11-13H2,1-3H3
InChIKeyAAEYCNQXKOCNFJ-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.27
Rot. Bonds10

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

N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine (PubChem CID 64615746) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine
PubChem CID64615746
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC NameN-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCCC)c1ccc(OCC)cc1
InChIInChI=1S/C16H27NOS/c1-4-11-17-16(13-19-12-5-2)14-7-9-15(10-8-14)18-6-3/h7-10,16-17H,4-6,11-13H2,1-3H3
InChIKeyAAEYCNQXKOCNFJ-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.27
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-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
CID 64613678
N-[1-(4-methylphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64614922
N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107764019
3-(4-ethoxyphenyl)-3-(propylamino)propan-1-ol
CID 64812605
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169
1-(4-ethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 114874341
N-[1-(4-ethylphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
CID 64614295
1-(4-ethoxyphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115849837
1-(4-ethoxyphenyl)-3-propoxy-N-propylpropan-1-amine
CID 105140802
N-[2-(2-methoxyethylsulfanyl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 64610335
N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine
CID 64651289
N-[1-(4-ethoxyphenyl)-2-pentan-2-yloxyethyl]propan-1-amine
CID 102981170

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine (CID 64615746) is N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine is CCCNC(CSCCC)c1ccc(OCC)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine?
The InChIKey is AAEYCNQXKOCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-11-17-16(13-19-12-5-2)14-7-9-15(10-8-14)18-6-3/h7-10,16-17H,4-6,11-13H2,1-3H3.
What are the key properties of N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine?
N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 64615746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).