ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate

C16H25NO2S — CID 66347161

IUPACethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H25NO2S/c1-5-19-16(18)13(4)20-15-8-6-7-14(9-15)11-17-10-12(2)3/h6-9,12-13,17H,5,10-11H2,1-4H3
InChIKeyGGPLAOPWIMWOMX-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.48
Rot. Bonds8

About ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate

ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate (PubChem CID 66347161) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate
PubChem CID66347161
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nameethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H25NO2S/c1-5-19-16(18)13(4)20-15-8-6-7-14(9-15)11-17-10-12(2)3/h6-9,12-13,17H,5,10-11H2,1-4H3
InChIKeyGGPLAOPWIMWOMX-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
CID 66348073
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile
CID 66349490
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanamide
CID 66348346
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497063
N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 66347747
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 66346878
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate (CID 66347161) is ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cccc(CNCC(C)C)c1.
What is the InChIKey of ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate?
The InChIKey is GGPLAOPWIMWOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-19-16(18)13(4)20-15-8-6-7-14(9-15)11-17-10-12(2)3/h6-9,12-13,17H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate?
ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate has a molecular weight of 295.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 66347161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).