ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate

C14H21NO2S — CID 63807506

IUPACethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
SMILESCCCNCc1ccccc1SCC(=O)OCC
InChIInChI=1S/C14H21NO2S/c1-3-9-15-10-12-7-5-6-8-13(12)18-11-14(16)17-4-2/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyJFDQVBZKHLINSB-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.84
Rot. Bonds8

About ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate

ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate (PubChem CID 63807506) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
PubChem CID63807506
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
SMILESCCCNCc1ccccc1SCC(=O)OCC
InChIInChI=1S/C14H21NO2S/c1-3-9-15-10-12-7-5-6-8-13(12)18-11-14(16)17-4-2/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyJFDQVBZKHLINSB-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.84
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

tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 116687791
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620
ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864394
ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
CID 59732666
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814692
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447
ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 115952848
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate (CID 63807506) is ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate is CCCNCc1ccccc1SCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate?
The InChIKey is JFDQVBZKHLINSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-9-15-10-12-7-5-6-8-13(12)18-11-14(16)17-4-2/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate?
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate has a molecular weight of 267.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 63807506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).