(3,5-diaminophenyl) 3-phenylprop-2-enoate

C15H14N2O2 — CID 69435702

IUPAC(3,5-diaminophenyl) 3-phenylprop-2-enoate
SMILESNc1cc(N)cc(OC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C15H14N2O2/c16-12-8-13(17)10-14(9-12)19-15(18)7-6-11-4-2-1-3-5-11/h1-10H,16-17H2
InChIKeyOBGODOJXEUXDKX-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.47
Rot. Bonds3

About (3,5-diaminophenyl) 3-phenylprop-2-enoate

(3,5-diaminophenyl) 3-phenylprop-2-enoate (PubChem CID 69435702) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (3,5-diaminophenyl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(3,5-diaminophenyl) 3-phenylprop-2-enoate
PubChem CID69435702
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(3,5-diaminophenyl) 3-phenylprop-2-enoate
SMILESNc1cc(N)cc(OC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C15H14N2O2/c16-12-8-13(17)10-14(9-12)19-15(18)7-6-11-4-2-1-3-5-11/h1-10H,16-17H2
InChIKeyOBGODOJXEUXDKX-UHFFFAOYSA-N
XLogP2.47
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.47
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
amino 3-phenylprop-2-enoate
CID 67189797
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289
(2,3,4,5,6-pentafluorophenyl) 3-phenylprop-2-enoate
CID 72966102

Frequently Asked Questions

What is the IUPAC name of (3,5-diaminophenyl) 3-phenylprop-2-enoate?
The IUPAC name of (3,5-diaminophenyl) 3-phenylprop-2-enoate (CID 69435702) is (3,5-diaminophenyl) 3-phenylprop-2-enoate.
What is the SMILES notation for (3,5-diaminophenyl) 3-phenylprop-2-enoate?
The canonical SMILES for (3,5-diaminophenyl) 3-phenylprop-2-enoate is Nc1cc(N)cc(OC(=O)C=Cc2ccccc2)c1.
What is the InChIKey of (3,5-diaminophenyl) 3-phenylprop-2-enoate?
The InChIKey is OBGODOJXEUXDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c16-12-8-13(17)10-14(9-12)19-15(18)7-6-11-4-2-1-3-5-11/h1-10H,16-17H2.
What are the key properties of (3,5-diaminophenyl) 3-phenylprop-2-enoate?
(3,5-diaminophenyl) 3-phenylprop-2-enoate has a molecular weight of 254.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diaminophenyl) 3-phenylprop-2-enoate is sourced from PubChem (CID 69435702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).