methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate

C13H19NO2S — CID 115462010

IUPACmethyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCSC
InChIInChI=1S/C13H19NO2S/c1-16-13(15)9-11-5-3-4-6-12(11)10-14-7-8-17-2/h3-6,14H,7-10H2,1-2H3
InChIKeyPFEOUMMVNHJDBH-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.85
Rot. Bonds7

About methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate

methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate (PubChem CID 115462010) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
PubChem CID115462010
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCSC
InChIInChI=1S/C13H19NO2S/c1-16-13(15)9-11-5-3-4-6-12(11)10-14-7-8-17-2/h3-6,14H,7-10H2,1-2H3
InChIKeyPFEOUMMVNHJDBH-UHFFFAOYSA-N
XLogP1.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.85
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

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methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
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methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
N-[(2-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658226
methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate
CID 106133501
methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
CID 115461693
methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
CID 106036894
methyl 3-[(2-hydroxyphenyl)methylamino]propanoate
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methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate (CID 115462010) is methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNCCSC.
What is the InChIKey of methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate?
The InChIKey is PFEOUMMVNHJDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-13(15)9-11-5-3-4-6-12(11)10-14-7-8-17-2/h3-6,14H,7-10H2,1-2H3.
What are the key properties of methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate?
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate has a molecular weight of 253.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate is sourced from PubChem (CID 115462010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).