ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate

C14H20N2O2 — CID 170496630

IUPACethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(C=CCCNC)c1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)12-7-8-13(15)11(10-12)6-4-5-9-16-2/h4,6-8,10,16H,3,5,9,15H2,1-2H3
InChIKeyRSQLBWPENUIGHK-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.07
Rot. Bonds6

About ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate

ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate (PubChem CID 170496630) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
PubChem CID170496630
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(C=CCCNC)c1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)12-7-8-13(15)11(10-12)6-4-5-9-16-2/h4,6-8,10,16H,3,5,9,15H2,1-2H3
InChIKeyRSQLBWPENUIGHK-UHFFFAOYSA-N
XLogP2.07
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491355
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
4-chloro-2-[4-(methylamino)but-1-enyl]aniline
CID 170495448
2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
CID 170496362
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891138
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate
CID 147050972
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate?
The IUPAC name of ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate (CID 170496630) is ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate?
The canonical SMILES for ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate is CCOC(=O)c1ccc(N)c(C=CCCNC)c1.
What is the InChIKey of ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate?
The InChIKey is RSQLBWPENUIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-18-14(17)12-7-8-13(15)11(10-12)6-4-5-9-16-2/h4,6-8,10,16H,3,5,9,15H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate?
ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate is sourced from PubChem (CID 170496630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).