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

C12H16N2O2 — CID 115545871

IUPACmethyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC2CC2C)c1N
InChIInChI=1S/C12H16N2O2/c1-7-6-10(7)14-9-5-3-4-8(11(9)13)12(15)16-2/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyLPDGOBQYPILALX-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.88
Rot. Bonds3

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

methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate (PubChem CID 115545871) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
PubChem CID115545871
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC2CC2C)c1N
InChIInChI=1S/C12H16N2O2/c1-7-6-10(7)14-9-5-3-4-8(11(9)13)12(15)16-2/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyLPDGOBQYPILALX-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 83022552
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
CID 113332467
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-(3-fluoro-2-methylanilino)benzoate
CID 115545598
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate?
The IUPAC name of methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate (CID 115545871) is methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate is COC(=O)c1cccc(NC2CC2C)c1N.
What is the InChIKey of methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate?
The InChIKey is LPDGOBQYPILALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7-6-10(7)14-9-5-3-4-8(11(9)13)12(15)16-2/h3-5,7,10,14H,6,13H2,1-2H3.
What are the key properties of methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate?
methyl 2-amino-3-[(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 2-amino-3-[(2-methylcyclopropyl)amino]benzoate is sourced from PubChem (CID 115545871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).