methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate

C12H16N2O2 — CID 112578793

IUPACmethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1NC1CC1C
InChIInChI=1S/C12H16N2O2/c1-7-6-10(7)14-11-8(12(15)16-2)4-3-5-9(11)13/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyUHNOFSYATCCOAT-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.88
Rot. Bonds3

About methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate

methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate (PubChem CID 112578793) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
PubChem CID112578793
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1NC1CC1C
InChIInChI=1S/C12H16N2O2/c1-7-6-10(7)14-11-8(12(15)16-2)4-3-5-9(11)13/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyUHNOFSYATCCOAT-UHFFFAOYSA-N
XLogP1.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate
CID 115935200
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
CID 114109411
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 115935474
3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 112579046
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate (CID 112578793) is methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate is COC(=O)c1cccc(N)c1NC1CC1C.
What is the InChIKey of methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate?
The InChIKey is UHNOFSYATCCOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7-6-10(7)14-11-8(12(15)16-2)4-3-5-9(11)13/h3-5,7,10,14H,6,13H2,1-2H3.
What are the key properties of methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate?
methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate has a molecular weight of 220.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate is sourced from PubChem (CID 112578793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).