methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate

C16H20N2O2S — CID 82778099

IUPACmethyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCC(C)(C)c2cccs2)c1
InChIInChI=1S/C16H20N2O2S/c1-16(2,14-5-4-8-21-14)10-18-13-9-11(15(19)20-3)6-7-12(13)17/h4-9,18H,10,17H2,1-3H3
InChIKeyAKAUALXPECFHQD-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.51
Rot. Bonds5

About methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate

methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate (PubChem CID 82778099) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
PubChem CID82778099
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namemethyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCC(C)(C)c2cccs2)c1
InChIInChI=1S/C16H20N2O2S/c1-16(2,14-5-4-8-21-14)10-18-13-9-11(15(19)20-3)6-7-12(13)17/h4-9,18H,10,17H2,1-3H3
InChIKeyAKAUALXPECFHQD-UHFFFAOYSA-N
XLogP3.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
CID 82785539
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
CID 80528287
1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine
CID 80526095
4-fluoro-1-N-(2-methyl-2-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 80526019
methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 82796444
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 4-chloro-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,3-thiazole-5-carboxylate
CID 78962826
4-amino-3-[(2-methoxy-2-methylpropyl)amino]-N-methylbenzamide
CID 104758803
methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
CID 169160430
2-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzenesulfonamide
CID 115992879

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate (CID 82778099) is methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate is COC(=O)c1ccc(N)c(NCC(C)(C)c2cccs2)c1.
What is the InChIKey of methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate?
The InChIKey is AKAUALXPECFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2,14-5-4-8-21-14)10-18-13-9-11(15(19)20-3)6-7-12(13)17/h4-9,18H,10,17H2,1-3H3.
What are the key properties of methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate?
methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate has a molecular weight of 304.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate is sourced from PubChem (CID 82778099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).