methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate

C15H23NO2S — CID 43617823

IUPACmethyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
SMILESCCCNC(C)c1ccc(SCCC(=O)OC)cc1
InChIInChI=1S/C15H23NO2S/c1-4-10-16-12(2)13-5-7-14(8-6-13)19-11-9-15(17)18-3/h5-8,12,16H,4,9-11H2,1-3H3
InChIKeyMFMGSONMCXYMQO-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.40
Rot. Bonds8

About methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate

methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate (PubChem CID 43617823) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
PubChem CID43617823
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
SMILESCCCNC(C)c1ccc(SCCC(=O)OC)cc1
InChIInChI=1S/C15H23NO2S/c1-4-10-16-12(2)13-5-7-14(8-6-13)19-11-9-15(17)18-3/h5-8,12,16H,4,9-11H2,1-3H3
InChIKeyMFMGSONMCXYMQO-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate
CID 83123259
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 115518592
3-propoxy-N-[4-[1-(propylamino)ethyl]phenyl]propanamide
CID 62715274
N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine
CID 114476887
methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate
CID 64613726

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate (CID 43617823) is methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate is CCCNC(C)c1ccc(SCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate?
The InChIKey is MFMGSONMCXYMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-10-16-12(2)13-5-7-14(8-6-13)19-11-9-15(17)18-3/h5-8,12,16H,4,9-11H2,1-3H3.
What are the key properties of methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate?
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate has a molecular weight of 281.42 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 43617823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).