methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate

C13H20N2O2 — CID 61312271

IUPACmethyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
SMILESCCC(C)(C)Nc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C13H20N2O2/c1-5-13(2,3)15-11-7-6-9(14)8-10(11)12(16)17-4/h6-8,15H,5,14H2,1-4H3
InChIKeyKTSGJNRDAXMUTO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.66
Rot. Bonds4

About methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate

methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate (PubChem CID 61312271) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
PubChem CID61312271
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
SMILESCCC(C)(C)Nc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C13H20N2O2/c1-5-13(2,3)15-11-7-6-9(14)8-10(11)12(16)17-4/h6-8,15H,5,14H2,1-4H3
InChIKeyKTSGJNRDAXMUTO-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-(2-methylpentan-2-ylamino)benzoate
CID 113471979
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
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methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
CID 106014379
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
propyl 5-amino-2-(propylamino)benzoate
CID 100638070

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate?
The IUPAC name of methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate (CID 61312271) is methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate?
The canonical SMILES for methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate is CCC(C)(C)Nc1ccc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate?
The InChIKey is KTSGJNRDAXMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-13(2,3)15-11-7-6-9(14)8-10(11)12(16)17-4/h6-8,15H,5,14H2,1-4H3.
What are the key properties of methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate?
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate is sourced from PubChem (CID 61312271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).