(E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid

C16H16N2O2 — CID 88979238

IUPAC(E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid
SMILESCNc1ccccc1Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C16H16N2O2/c1-17-14-4-2-3-5-15(14)18-13-9-6-12(7-10-13)8-11-16(19)20/h2-11,17-18H,1H3,(H,19,20)/b11-8+
InChIKeyVYHJHVLMIOEVID-DHZHZOJOSA-N
MW268.32 g/mol
LogP3.57
Rot. Bonds5

About (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid (PubChem CID 88979238) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid
PubChem CID88979238
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid
SMILESCNc1ccccc1Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C16H16N2O2/c1-17-14-4-2-3-5-15(14)18-13-9-6-12(7-10-13)8-11-16(19)20/h2-11,17-18H,1H3,(H,19,20)/b11-8+
InChIKeyVYHJHVLMIOEVID-DHZHZOJOSA-N
XLogP3.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91687037
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid
CID 171140921
ethanol;3-phenylprop-2-enoic acid
CID 158830805

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid (CID 88979238) is (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid is CNc1ccccc1Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid?
The InChIKey is VYHJHVLMIOEVID-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-17-14-4-2-3-5-15(14)18-13-9-6-12(7-10-13)8-11-16(19)20/h2-11,17-18H,1H3,(H,19,20)/b11-8+.
What are the key properties of (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid has a molecular weight of 268.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 88979238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).