ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate

C14H21NO2S — CID 66349620

IUPACethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
SMILESCCCNCc1cccc(SCC(=O)OCC)c1
InChIInChI=1S/C14H21NO2S/c1-3-8-15-10-12-6-5-7-13(9-12)18-11-14(16)17-4-2/h5-7,9,15H,3-4,8,10-11H2,1-2H3
InChIKeyKLJLOUNWRFFWQZ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.84
Rot. Bonds8

About ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate

ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate (PubChem CID 66349620) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
PubChem CID66349620
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
SMILESCCCNCc1cccc(SCC(=O)OCC)c1
InChIInChI=1S/C14H21NO2S/c1-3-8-15-10-12-6-5-7-13(9-12)18-11-14(16)17-4-2/h5-7,9,15H,3-4,8,10-11H2,1-2H3
InChIKeyKLJLOUNWRFFWQZ-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

N,N-dimethyl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66348834
N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66347676
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 55240397
2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
CID 66348073
ethyl 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetate
CID 19318459
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate (CID 66349620) is ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate is CCCNCc1cccc(SCC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate?
The InChIKey is KLJLOUNWRFFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-8-15-10-12-6-5-7-13(9-12)18-11-14(16)17-4-2/h5-7,9,15H,3-4,8,10-11H2,1-2H3.
What are the key properties of ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate?
ethyl 2-[3-(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-[3-(propylaminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 66349620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).