methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate

C15H24N2O2S — CID 104824847

IUPACmethyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
SMILESCCC(CSC)N(C)Cc1cccc(N)c1C(=O)OC
InChIInChI=1S/C15H24N2O2S/c1-5-12(10-20-4)17(2)9-11-7-6-8-13(16)14(11)15(18)19-3/h6-8,12H,5,9-10,16H2,1-4H3
InChIKeyPFCNOFXAFJITSM-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.63
Rot. Bonds7

About methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate

methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate (PubChem CID 104824847) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
PubChem CID104824847
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Namemethyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
SMILESCCC(CSC)N(C)Cc1cccc(N)c1C(=O)OC
InChIInChI=1S/C15H24N2O2S/c1-5-12(10-20-4)17(2)9-11-7-6-8-13(16)14(11)15(18)19-3/h6-8,12H,5,9-10,16H2,1-4H3
InChIKeyPFCNOFXAFJITSM-UHFFFAOYSA-N
XLogP2.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531
methyl 2-amino-6-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoate
CID 104824482
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
CID 104824344
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 112659849
3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112657608
N-[[2-(2-aminoethyl)phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112661017
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate (CID 104824847) is methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate is CCC(CSC)N(C)Cc1cccc(N)c1C(=O)OC.
What is the InChIKey of methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate?
The InChIKey is PFCNOFXAFJITSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-12(10-20-4)17(2)9-11-7-6-8-13(16)14(11)15(18)19-3/h6-8,12H,5,9-10,16H2,1-4H3.
What are the key properties of methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate?
methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate has a molecular weight of 296.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 104824847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).