(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid

C14H16N2O2 — CID 103240177

IUPAC(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC(C)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H16N2O2/c1-10(14(17)18)7-8-16-11(2)13-5-3-12(9-15)4-6-13/h3-7,11,16H,8H2,1-2H3,(H,17,18)/b10-7-
InChIKeyCZGALIVMQHTZRL-YFHOEESVSA-N
MW244.29 g/mol
LogP2.24
Rot. Bonds5

About (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid

(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid (PubChem CID 103240177) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
PubChem CID103240177
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC(C)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H16N2O2/c1-10(14(17)18)7-8-16-11(2)13-5-3-12(9-15)4-6-13/h3-7,11,16H,8H2,1-2H3,(H,17,18)/b10-7-
InChIKeyCZGALIVMQHTZRL-YFHOEESVSA-N
XLogP2.24
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.24
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

(Z)-4-[1-(4-fluorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103244269
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
CID 103257177
(Z)-4-[1-(3-acetamidophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240394
4-[1-(4-cyanophenyl)ethylamino]-N-methylbutanamide
CID 63892264
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid
CID 103240204
methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
CID 103257173
3-[1-(4-cyanophenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934619
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
CID 103267080
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid (CID 103240177) is (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid is C/C(=C/CNC(C)c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid?
The InChIKey is CZGALIVMQHTZRL-YFHOEESVSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(14(17)18)7-8-16-11(2)13-5-3-12(9-15)4-6-13/h3-7,11,16H,8H2,1-2H3,(H,17,18)/b10-7-.
What are the key properties of (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid?
(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103240177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).