ethyl 4-amino-3-(2-methoxypropylamino)benzoate

C13H20N2O3 — CID 102700277

IUPACethyl 4-amino-3-(2-methoxypropylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NCC(C)OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-18-13(16)10-5-6-11(14)12(7-10)15-8-9(2)17-3/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyBFXYUONACGBTNA-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds6

About ethyl 4-amino-3-(2-methoxypropylamino)benzoate

ethyl 4-amino-3-(2-methoxypropylamino)benzoate (PubChem CID 102700277) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-methoxypropylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-methoxypropylamino)benzoate
PubChem CID102700277
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 4-amino-3-(2-methoxypropylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NCC(C)OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-18-13(16)10-5-6-11(14)12(7-10)15-8-9(2)17-3/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyBFXYUONACGBTNA-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
CID 169160430
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
CID 82796257
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
ethyl 4-amino-3-(4-methoxybutan-2-ylamino)benzoate
CID 82796647
ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate
CID 82785251
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
CID 106240841
ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
CID 63963972
ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
CID 82776751
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-methoxypropylamino)benzoate?
The IUPAC name of ethyl 4-amino-3-(2-methoxypropylamino)benzoate (CID 102700277) is ethyl 4-amino-3-(2-methoxypropylamino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(2-methoxypropylamino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(2-methoxypropylamino)benzoate is CCOC(=O)c1ccc(N)c(NCC(C)OC)c1.
What is the InChIKey of ethyl 4-amino-3-(2-methoxypropylamino)benzoate?
The InChIKey is BFXYUONACGBTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-18-13(16)10-5-6-11(14)12(7-10)15-8-9(2)17-3/h5-7,9,15H,4,8,14H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(2-methoxypropylamino)benzoate?
ethyl 4-amino-3-(2-methoxypropylamino)benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-methoxypropylamino)benzoate is sourced from PubChem (CID 102700277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).