ethyl 3-amino-4-(3-methoxypropylamino)benzoate

C13H20N2O3 — CID 56828496

IUPACethyl 3-amino-4-(3-methoxypropylamino)benzoate
SMILESCCOC(=O)c1ccc(NCCCOC)c(N)c1
InChIInChI=1S/C13H20N2O3/c1-3-18-13(16)10-5-6-12(11(14)9-10)15-7-4-8-17-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyGMZZEDWJBPBODR-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds7

About ethyl 3-amino-4-(3-methoxypropylamino)benzoate

ethyl 3-amino-4-(3-methoxypropylamino)benzoate (PubChem CID 56828496) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 3-amino-4-(3-methoxypropylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(3-methoxypropylamino)benzoate
PubChem CID56828496
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 3-amino-4-(3-methoxypropylamino)benzoate
SMILESCCOC(=O)c1ccc(NCCCOC)c(N)c1
InChIInChI=1S/C13H20N2O3/c1-3-18-13(16)10-5-6-12(11(14)9-10)15-7-4-8-17-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyGMZZEDWJBPBODR-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(3-methoxypropylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(3-methoxypropylamino)benzoate (CID 56828496) is ethyl 3-amino-4-(3-methoxypropylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(3-methoxypropylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(3-methoxypropylamino)benzoate is CCOC(=O)c1ccc(NCCCOC)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(3-methoxypropylamino)benzoate?
The InChIKey is GMZZEDWJBPBODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-18-13(16)10-5-6-12(11(14)9-10)15-7-4-8-17-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(3-methoxypropylamino)benzoate?
ethyl 3-amino-4-(3-methoxypropylamino)benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(3-methoxypropylamino)benzoate is sourced from PubChem (CID 56828496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).