(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid

C12H12N2O2 — CID 103240204

IUPAC(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O2/c1-9(14-7-6-12(15)16)11-4-2-10(8-13)3-5-11/h2-7,9,14H,1H3,(H,15,16)/b7-6+
InChIKeySPIWPIFUEVBCAZ-VOTSOKGWSA-N
MW216.24 g/mol
LogP1.81
Rot. Bonds4

About (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid

(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid (PubChem CID 103240204) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid
PubChem CID103240204
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O2/c1-9(14-7-6-12(15)16)11-4-2-10(8-13)3-5-11/h2-7,9,14H,1H3,(H,15,16)/b7-6+
InChIKeySPIWPIFUEVBCAZ-VOTSOKGWSA-N
XLogP1.81
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240177
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
CID 103258066
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 63307623
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
CID 65055571
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid (CID 103240204) is (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid is CC(N/C=C/C(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid?
The InChIKey is SPIWPIFUEVBCAZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(14-7-6-12(15)16)11-4-2-10(8-13)3-5-11/h2-7,9,14H,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid?
(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 103240204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).