ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate

C14H20N2O2 — CID 166140297

IUPACethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cccc(C(C)N)c1N
InChIInChI=1S/C14H20N2O2/c1-4-18-14(17)9(2)8-11-6-5-7-12(10(3)15)13(11)16/h5-8,10H,4,15-16H2,1-3H3/b9-8+
InChIKeyVLBVTALXRRIUFU-CMDGGOBGSA-N
MW248.33 g/mol
LogP2.25
Rot. Bonds4

About ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate (PubChem CID 166140297) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate
PubChem CID166140297
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cccc(C(C)N)c1N
InChIInChI=1S/C14H20N2O2/c1-4-18-14(17)9(2)8-11-6-5-7-12(10(3)15)13(11)16/h5-8,10H,4,15-16H2,1-3H3/b9-8+
InChIKeyVLBVTALXRRIUFU-CMDGGOBGSA-N
XLogP2.25
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate (CID 166140297) is ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cccc(C(C)N)c1N.
What is the InChIKey of ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate?
The InChIKey is VLBVTALXRRIUFU-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-18-14(17)9(2)8-11-6-5-7-12(10(3)15)13(11)16/h5-8,10H,4,15-16H2,1-3H3/b9-8+.
What are the key properties of ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate has a molecular weight of 248.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-amino-3-(1-aminoethyl)phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 166140297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).