methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate

C14H21NO2S — CID 63981055

IUPACmethyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC(C)CSC
InChIInChI=1S/C14H21NO2S/c1-11(10-18-3)8-15-9-12-6-4-5-7-13(12)14(16)17-2/h4-7,11,15H,8-10H2,1-3H3
InChIKeyWJNPJOAEVQMHLK-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.56
Rot. Bonds7

About methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate

methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate (PubChem CID 63981055) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
PubChem CID63981055
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC(C)CSC
InChIInChI=1S/C14H21NO2S/c1-11(10-18-3)8-15-9-12-6-4-5-7-13(12)14(16)17-2/h4-7,11,15H,8-10H2,1-3H3
InChIKeyWJNPJOAEVQMHLK-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
2-methyl-N-[(2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63981721
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
CID 79547520
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline
CID 66418078
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
CID 62322853
methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
CID 113352366
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate (CID 63981055) is methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate is COC(=O)c1ccccc1CNCC(C)CSC.
What is the InChIKey of methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate?
The InChIKey is WJNPJOAEVQMHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(10-18-3)8-15-9-12-6-4-5-7-13(12)14(16)17-2/h4-7,11,15H,8-10H2,1-3H3.
What are the key properties of methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate?
methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate has a molecular weight of 267.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate is sourced from PubChem (CID 63981055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).