methyl 5-amino-2-(2-methylpropylamino)benzoate

C12H18N2O2 — CID 61312657

IUPACmethyl 5-amino-2-(2-methylpropylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NCC(C)C
InChIInChI=1S/C12H18N2O2/c1-8(2)7-14-11-5-4-9(13)6-10(11)12(15)16-3/h4-6,8,14H,7,13H2,1-3H3
InChIKeyVEMZGIYKHRGIIO-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.12
Rot. Bonds4

About methyl 5-amino-2-(2-methylpropylamino)benzoate

methyl 5-amino-2-(2-methylpropylamino)benzoate (PubChem CID 61312657) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 5-amino-2-(2-methylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-methylpropylamino)benzoate
PubChem CID61312657
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 5-amino-2-(2-methylpropylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NCC(C)C
InChIInChI=1S/C12H18N2O2/c1-8(2)7-14-11-5-4-9(13)6-10(11)12(15)16-3/h4-6,8,14H,7,13H2,1-3H3
InChIKeyVEMZGIYKHRGIIO-UHFFFAOYSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.12
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

5-amino-N-(2-methoxyethyl)-2-(2-methylpropylamino)benzamide
CID 100638798
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
[5-amino-2-(2-methylpropylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100638822
methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
CID 64603091
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-methylpropylamino)benzoate?
The IUPAC name of methyl 5-amino-2-(2-methylpropylamino)benzoate (CID 61312657) is methyl 5-amino-2-(2-methylpropylamino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2-methylpropylamino)benzoate?
The canonical SMILES for methyl 5-amino-2-(2-methylpropylamino)benzoate is COC(=O)c1cc(N)ccc1NCC(C)C.
What is the InChIKey of methyl 5-amino-2-(2-methylpropylamino)benzoate?
The InChIKey is VEMZGIYKHRGIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)7-14-11-5-4-9(13)6-10(11)12(15)16-3/h4-6,8,14H,7,13H2,1-3H3.
What are the key properties of methyl 5-amino-2-(2-methylpropylamino)benzoate?
methyl 5-amino-2-(2-methylpropylamino)benzoate has a molecular weight of 222.29 g/mol, XLogP of 2.12, 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-methylpropylamino)benzoate is sourced from PubChem (CID 61312657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).