methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate

C15H23NO2S — CID 104928219

IUPACmethyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCCCCCSC
InChIInChI=1S/C15H23NO2S/c1-18-15(17)14-9-5-4-8-13(14)12-16-10-6-3-7-11-19-2/h4-5,8-9,16H,3,6-7,10-12H2,1-2H3
InChIKeyZCWJQSXEFHTJHL-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.10
Rot. Bonds9

About methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate

methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate (PubChem CID 104928219) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
PubChem CID104928219
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCCCCCSC
InChIInChI=1S/C15H23NO2S/c1-18-15(17)14-9-5-4-8-13(14)12-16-10-6-3-7-11-19-2/h4-5,8-9,16H,3,6-7,10-12H2,1-2H3
InChIKeyZCWJQSXEFHTJHL-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.10
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

methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
CID 63981055
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 60925943
methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate
CID 103922739
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 115639279
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate (CID 104928219) is methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate is COC(=O)c1ccccc1CNCCCCCSC.
What is the InChIKey of methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate?
The InChIKey is ZCWJQSXEFHTJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-18-15(17)14-9-5-4-8-13(14)12-16-10-6-3-7-11-19-2/h4-5,8-9,16H,3,6-7,10-12H2,1-2H3.
What are the key properties of methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate?
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate has a molecular weight of 281.42 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate is sourced from PubChem (CID 104928219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).