tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate

C16H25NO2S — CID 116687791

IUPACtert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
SMILESCCCNCc1ccccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2S/c1-5-10-17-11-13-8-6-7-9-14(13)20-12-15(18)19-16(2,3)4/h6-9,17H,5,10-12H2,1-4H3
InChIKeyDRHVIVPFRIOWIM-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate

tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate (PubChem CID 116687791) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
PubChem CID116687791
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
SMILESCCCNCc1ccccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2S/c1-5-10-17-11-13-8-6-7-9-14(13)20-12-15(18)19-16(2,3)4/h6-9,17H,5,10-12H2,1-4H3
InChIKeyDRHVIVPFRIOWIM-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.62
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

ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 116687821
tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
CID 116687775
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate
CID 116688034
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl N-[2-[(2-ethylphenyl)methylamino]ethyl]carbamate
CID 115644655
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate (CID 116687791) is tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate is CCCNCc1ccccc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate?
The InChIKey is DRHVIVPFRIOWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-10-17-11-13-8-6-7-9-14(13)20-12-15(18)19-16(2,3)4/h6-9,17H,5,10-12H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate?
tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate has a molecular weight of 295.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 116687791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).