ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate

C18H22N2O2 — CID 100625271

IUPACethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(C)C)cc2)c(N)c1
InChIInChI=1S/C18H22N2O2/c1-4-22-18(21)14-7-10-17(16(19)11-14)20-15-8-5-13(6-9-15)12(2)3/h5-12,20H,4,19H2,1-3H3
InChIKeyJHIVYJXPSWJIRA-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.31
Rot. Bonds5

About ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate

ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate (PubChem CID 100625271) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
PubChem CID100625271
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(C)C)cc2)c(N)c1
InChIInChI=1S/C18H22N2O2/c1-4-22-18(21)14-7-10-17(16(19)11-14)20-15-8-5-13(6-9-15)12(2)3/h5-12,20H,4,19H2,1-3H3
InChIKeyJHIVYJXPSWJIRA-UHFFFAOYSA-N
XLogP4.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.31
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

ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
CID 61466557
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate?
The IUPAC name of ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate (CID 100625271) is ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate is CCOC(=O)c1ccc(Nc2ccc(C(C)C)cc2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate?
The InChIKey is JHIVYJXPSWJIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-22-18(21)14-7-10-17(16(19)11-14)20-15-8-5-13(6-9-15)12(2)3/h5-12,20H,4,19H2,1-3H3.
What are the key properties of ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate?
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate has a molecular weight of 298.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate is sourced from PubChem (CID 100625271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).