1,2-diaminoethyl 3-phenylprop-2-enoate

C11H14N2O2 — CID 151604287

IUPAC1,2-diaminoethyl 3-phenylprop-2-enoate
SMILESNCC(N)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H14N2O2/c12-8-10(13)15-11(14)7-6-9-4-2-1-3-5-9/h1-7,10H,8,12-13H2
InChIKeyQLDIKZQJDYPHTE-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.49
Rot. Bonds4

About 1,2-diaminoethyl 3-phenylprop-2-enoate

1,2-diaminoethyl 3-phenylprop-2-enoate (PubChem CID 151604287) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 1,2-diaminoethyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name1,2-diaminoethyl 3-phenylprop-2-enoate
PubChem CID151604287
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name1,2-diaminoethyl 3-phenylprop-2-enoate
SMILESNCC(N)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H14N2O2/c12-8-10(13)15-11(14)7-6-9-4-2-1-3-5-9/h1-7,10H,8,12-13H2
InChIKeyQLDIKZQJDYPHTE-UHFFFAOYSA-N
XLogP0.49
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
amino 3-phenylprop-2-enoate
CID 67189797
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
CID 57073283
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminoethyl 3-phenylprop-2-enoate?
The IUPAC name of 1,2-diaminoethyl 3-phenylprop-2-enoate (CID 151604287) is 1,2-diaminoethyl 3-phenylprop-2-enoate.
What is the SMILES notation for 1,2-diaminoethyl 3-phenylprop-2-enoate?
The canonical SMILES for 1,2-diaminoethyl 3-phenylprop-2-enoate is NCC(N)OC(=O)C=Cc1ccccc1.
What is the InChIKey of 1,2-diaminoethyl 3-phenylprop-2-enoate?
The InChIKey is QLDIKZQJDYPHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c12-8-10(13)15-11(14)7-6-9-4-2-1-3-5-9/h1-7,10H,8,12-13H2.
What are the key properties of 1,2-diaminoethyl 3-phenylprop-2-enoate?
1,2-diaminoethyl 3-phenylprop-2-enoate has a molecular weight of 206.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminoethyl 3-phenylprop-2-enoate is sourced from PubChem (CID 151604287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).