ethyl 3-amino-4-(1-aminocyclohexyl)benzoate

C15H22N2O2 — CID 22669240

IUPACethyl 3-amino-4-(1-aminocyclohexyl)benzoate
SMILESCCOC(=O)c1ccc(C2(N)CCCCC2)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-2-19-14(18)11-6-7-12(13(16)10-11)15(17)8-4-3-5-9-15/h6-7,10H,2-5,8-9,16-17H2,1H3
InChIKeyFXAMLWPGRIGHJY-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.56
Rot. Bonds3

About ethyl 3-amino-4-(1-aminocyclohexyl)benzoate

ethyl 3-amino-4-(1-aminocyclohexyl)benzoate (PubChem CID 22669240) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 3-amino-4-(1-aminocyclohexyl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(1-aminocyclohexyl)benzoate
PubChem CID22669240
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nameethyl 3-amino-4-(1-aminocyclohexyl)benzoate
SMILESCCOC(=O)c1ccc(C2(N)CCCCC2)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-2-19-14(18)11-6-7-12(13(16)10-11)15(17)8-4-3-5-9-15/h6-7,10H,2-5,8-9,16-17H2,1H3
InChIKeyFXAMLWPGRIGHJY-UHFFFAOYSA-N
XLogP2.56
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.56
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

3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
CID 79870537
ethyl 3-amino-4-(piperidin-1-ylamino)benzoate
CID 83023669
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate
CID 114341717
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
CID 142943737

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(1-aminocyclohexyl)benzoate?
The IUPAC name of ethyl 3-amino-4-(1-aminocyclohexyl)benzoate (CID 22669240) is ethyl 3-amino-4-(1-aminocyclohexyl)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(1-aminocyclohexyl)benzoate?
The canonical SMILES for ethyl 3-amino-4-(1-aminocyclohexyl)benzoate is CCOC(=O)c1ccc(C2(N)CCCCC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(1-aminocyclohexyl)benzoate?
The InChIKey is FXAMLWPGRIGHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-19-14(18)11-6-7-12(13(16)10-11)15(17)8-4-3-5-9-15/h6-7,10H,2-5,8-9,16-17H2,1H3.
What are the key properties of ethyl 3-amino-4-(1-aminocyclohexyl)benzoate?
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(1-aminocyclohexyl)benzoate is sourced from PubChem (CID 22669240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).