methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate

C11H17NO2S — CID 60782313

IUPACmethyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(C)s1
InChIInChI=1S/C11H17NO2S/c1-9-5-6-10(15-9)8-12-7-3-4-11(13)14-2/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyRRUHUXAFRGJPGJ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.10
Rot. Bonds6

About methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate

methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate (PubChem CID 60782313) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
PubChem CID60782313
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(C)s1
InChIInChI=1S/C11H17NO2S/c1-9-5-6-10(15-9)8-12-7-3-4-11(13)14-2/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyRRUHUXAFRGJPGJ-UHFFFAOYSA-N
XLogP2.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.10
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 3-[(5-methylthiophen-2-yl)methylamino]propanoate
CID 43139690
methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate
CID 60694442
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
CID 110733948
methyl 6-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111897300
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
methyl 2-[5-[(4-methoxybutylamino)methyl]thiophen-2-yl]acetate
CID 82894149
methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate
CID 62743472
methyl 4-(furan-2-ylmethylamino)butanoate
CID 30403384
2-methyl-5-[(5-methylthiophen-2-yl)methylamino]pentan-1-ol
CID 103859564
5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
CID 62056210
2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 114470947

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate (CID 60782313) is methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate is COC(=O)CCCNCc1ccc(C)s1.
What is the InChIKey of methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate?
The InChIKey is RRUHUXAFRGJPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-9-5-6-10(15-9)8-12-7-3-4-11(13)14-2/h5-6,12H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate?
methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate has a molecular weight of 227.33 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate is sourced from PubChem (CID 60782313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).