ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate

C15H22N2O2 — CID 114109400

IUPACethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CC1(C)C
InChIInChI=1S/C15H22N2O2/c1-4-19-14(18)11-6-5-7-12(16)13(11)17-9-10-8-15(10,2)3/h5-7,10,17H,4,8-9,16H2,1-3H3
InChIKeyICKQJLLCCOCURT-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.90
Rot. Bonds5

About ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate

ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate (PubChem CID 114109400) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
PubChem CID114109400
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nameethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CC1(C)C
InChIInChI=1S/C15H22N2O2/c1-4-19-14(18)11-6-5-7-12(16)13(11)17-9-10-8-15(10,2)3/h5-7,10,17H,4,8-9,16H2,1-3H3
InChIKeyICKQJLLCCOCURT-UHFFFAOYSA-N
XLogP2.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.90
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

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ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
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CID 107297989
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CID 112579170
ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate
CID 114550835
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
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CID 115934090

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate (CID 114109400) is ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCC1CC1(C)C.
What is the InChIKey of ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate?
The InChIKey is ICKQJLLCCOCURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-19-14(18)11-6-5-7-12(16)13(11)17-9-10-8-15(10,2)3/h5-7,10,17H,4,8-9,16H2,1-3H3.
What are the key properties of ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate?
ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate is sourced from PubChem (CID 114109400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).