(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid

C14H16N2O2 — CID 55237302

IUPAC(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-11(6-14(17)18)9-16(2)10-13-5-3-4-12(7-13)8-15/h3-7H,9-10H2,1-2H3,(H,17,18)/b11-6+
InChIKeyLRERFLLZTKALEX-IZZDOVSWSA-N
MW244.29 g/mol
LogP2.02
Rot. Bonds5

About (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid

(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid (PubChem CID 55237302) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
PubChem CID55237302
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-11(6-14(17)18)9-16(2)10-13-5-3-4-12(7-13)8-15/h3-7H,9-10H2,1-2H3,(H,17,18)/b11-6+
InChIKeyLRERFLLZTKALEX-IZZDOVSWSA-N
XLogP2.02
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 62982745
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77074178
3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983254
3-[[[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983079

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid (CID 55237302) is (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN(C)Cc1cccc(C#N)c1.
What is the InChIKey of (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid?
The InChIKey is LRERFLLZTKALEX-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(6-14(17)18)9-16(2)10-13-5-3-4-12(7-13)8-15/h3-7H,9-10H2,1-2H3,(H,17,18)/b11-6+.
What are the key properties of (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid?
(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 55237302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).